CAS 61085-87-8

1 2D Structure

CAS 61085-87-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-(N-propanoylanilino)piperidine-4-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C16H22N2O3.ClH/c1-3-14(19)18(13-7-5-4-6-8-13)16(15(20)21-2)9-11-17-12-10-16;/h4-8,17H,3,9-12H2,1-2H3;1H

2.1.3 InChI Key

OHAKVFPGXHKSME-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)N(C1=CC=CC=C1)C2(CCNCC2)C(=O)OC.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 61085-87-8

2. Norcarfentanil (hydrochloride)

3. Methyl 4-(phenyl-propionyl-amino)-piperidine-4-carboxylate Hcl

4. Methyl 4-(n-propanoylanilino)piperidine-4-carboxylate;hydrochloride

5. Schembl11523241

6. Mfcd00506656

7. Db-050219

8. Ft-0715761

9. Methyl 4-(phenyl-propionyl-amino)-piperidine-4-carboxylate Hydrochloride

10. 4-(phenyl-propionyl-amino)-piperidine-4-carboxylic Acid Methyl Ester Hydrochloride

11. Methyl 4-[n-(1-oxopropyl)n-phenylamino]-4-piperidinecarboxylate Hydrochloride

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₃ClN₂O₃
Molecular Weight	326.82 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	326.1397203 g/mol
Monoisotopic Mass	326.1397203 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	372
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2