Nolasiban

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Also known as: Schembl16550519, Zinc64491763, Q27256636, [(2s,4e)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone

Molecular Formula

C₂₀H₂₂N₂O₃

Molecular Weight

338.4 g/mol

InChI Key

OLUJSZLBWZWGJT-KOXKPCSVSA-N

1 2D Structure

Nolasiban

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,4E)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone

2.1.2 InChI

InChI=1S/C20H22N2O3/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(24)22-12-17(21-25-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17+/t18-/m0/s1

2.1.3 InChI Key

OLUJSZLBWZWGJT-KOXKPCSVSA-N

2.1.4 Canonical SMILES

CC1=CC=CC=C1C2=CC=C(C=C2)C(=O)N3CC(=NOC)CC3CO

2.1.5 Isomeric SMILES

CC1=CC=CC=C1C2=CC=C(C=C2)C(=O)N3C/C(=N/OC)/C[C@H]3CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl16550519

2. Zinc64491763

3. Q27256636

4. [(2s,4e)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₂N₂O₃
Molecular Weight	338.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	338.16304257 g/mol
Monoisotopic Mass	338.16304257 g/mol
Topological Polar Surface Area	62.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	485
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1