3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide

C14H18ClN3O2 — CID 60947054

IUPAC3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide
SMILESNC(=O)CC(N)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN3O2/c15-10-4-1-3-9(7-10)12-5-2-6-18(12)14(20)11(16)8-13(17)19/h1,3-4,7,11-12H,2,5-6,8,16H2,(H2,17,19)
InChIKeyVZKUAGUEPCSCDA-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.21
Rot. Bonds4

About 3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide

3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 60947054) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide
PubChem CID60947054
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide
SMILESNC(=O)CC(N)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN3O2/c15-10-4-1-3-9(7-10)12-5-2-6-18(12)14(20)11(16)8-13(17)19/h1,3-4,7,11-12H,2,5-6,8,16H2,(H2,17,19)
InChIKeyVZKUAGUEPCSCDA-UHFFFAOYSA-N
XLogP1.21
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872576
(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747
3-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 106112107
3-amino-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanoic acid
CID 64897035
[1-(aminomethyl)cyclopropyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 115452869
2-(1-aminocyclobutyl)-1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 97161070
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 73048238
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
2-amino-3-methoxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120986995
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 60946946
2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide?
The IUPAC name of 3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide (CID 60947054) is 3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for 3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide?
The canonical SMILES for 3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide is NC(=O)CC(N)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of 3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide?
The InChIKey is VZKUAGUEPCSCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c15-10-4-1-3-9(7-10)12-5-2-6-18(12)14(20)11(16)8-13(17)19/h1,3-4,7,11-12H,2,5-6,8,16H2,(H2,17,19).
What are the key properties of 3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide?
3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 295.77 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 60947054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).