N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride

C18H28ClN3O2 — CID 120748435

IUPACN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)NCCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-13(2)10-17(22)20-9-8-18(23)21-11-15(16(19)12-21)14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,19H2,1-2H3,(H,20,22);1H/t15-,16+;/m0./s1
InChIKeyYPYFZZJFVIYMIO-IDVLALEDSA-N
MW353.89 g/mol
LogP1.91
Rot. Bonds6

About N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride

N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride (PubChem CID 120748435) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
PubChem CID120748435
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC NameN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)NCCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-13(2)10-17(22)20-9-8-18(23)21-11-15(16(19)12-21)14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,19H2,1-2H3,(H,20,22);1H/t15-,16+;/m0./s1
InChIKeyYPYFZZJFVIYMIO-IDVLALEDSA-N
XLogP1.91
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide;hydrochloride
CID 120748609
5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide
CID 120747868
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
CID 120747837
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-phenylacetamide;hydrochloride
CID 120743189
N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 120750320
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 120746354
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride
CID 120747403
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide;hydrochloride
CID 120746748
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride (CID 120748435) is N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride is CC(C)CC(=O)NCCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride?
The InChIKey is YPYFZZJFVIYMIO-IDVLALEDSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-13(2)10-17(22)20-9-8-18(23)21-11-15(16(19)12-21)14-6-4-3-5-7-14;/h3-7,13,15-16H,8-12,19H2,1-2H3,(H,20,22);1H/t15-,16+;/m0./s1.
What are the key properties of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride?
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 120748435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).