(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid

C17H21ClN2O4 — CID 120614725

IUPAC(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CCN(c2cccc(Cl)c2)C1=O)C(=O)O
InChIInChI=1S/C17H21ClN2O4/c1-2-3-7-14(17(23)24)19-15(21)13-8-9-20(16(13)22)12-6-4-5-11(18)10-12/h4-6,10,13-14H,2-3,7-9H2,1H3,(H,19,21)(H,23,24)/t13?,14-/m0/s1
InChIKeySGFAPNYYEFOEHB-KZUDCZAMSA-N
MW352.82 g/mol
LogP2.45
Rot. Bonds7

About (2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid

(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid (PubChem CID 120614725) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is (2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
PubChem CID120614725
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CCN(c2cccc(Cl)c2)C1=O)C(=O)O
InChIInChI=1S/C17H21ClN2O4/c1-2-3-7-14(17(23)24)19-15(21)13-8-9-20(16(13)22)12-6-4-5-11(18)10-12/h4-6,10,13-14H,2-3,7-9H2,1H3,(H,19,21)(H,23,24)/t13?,14-/m0/s1
InChIKeySGFAPNYYEFOEHB-KZUDCZAMSA-N
XLogP2.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 120615547
N-(2-amino-1-cyclopropylethyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119615310
(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364643
N-(3-aminobutyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119497270
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
N-(2-aminoethyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383815
2-[3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
CID 167982774
3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 122111716
1-(3-chlorophenyl)-N-[3-(ethylaminomethyl)phenyl]-2-oxopyrrolidine-3-carboxamide
CID 119438316
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)-2-oxopyrrolidine-3-carboxamide
CID 111462855
N-(2-chlorophenyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 46062412
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid (CID 120614725) is (2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)C1CCN(c2cccc(Cl)c2)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
The InChIKey is SGFAPNYYEFOEHB-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-2-3-7-14(17(23)24)19-15(21)13-8-9-20(16(13)22)12-6-4-5-11(18)10-12/h4-6,10,13-14H,2-3,7-9H2,1H3,(H,19,21)(H,23,24)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid has a molecular weight of 352.82 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120614725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).