[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid

C9H13ClN2O4 — CID 166744904

IUPAC[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid
SMILESO=C(O)NC(CC1CCNC1=O)C(=O)CCl
InChIInChI=1S/C9H13ClN2O4/c10-4-7(13)6(12-9(15)16)3-5-1-2-11-8(5)14/h5-6,12H,1-4H2,(H,11,14)(H,15,16)
InChIKeyBDLJXVYQPZOFSV-UHFFFAOYSA-N
MW248.67 g/mol
LogP-0.04
Rot. Bonds5

About [4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid

[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid (PubChem CID 166744904) has the molecular formula C9H13ClN2O4 and a molecular weight of 248.67 g/mol. Its IUPAC name is [4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid
PubChem CID166744904
Molecular FormulaC9H13ClN2O4
Molecular Weight248.67 g/mol
Exact Mass248.06
IUPAC Name[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid
SMILESO=C(O)NC(CC1CCNC1=O)C(=O)CCl
InChIInChI=1S/C9H13ClN2O4/c10-4-7(13)6(12-9(15)16)3-5-1-2-11-8(5)14/h5-6,12H,1-4H2,(H,11,14)(H,15,16)
InChIKeyBDLJXVYQPZOFSV-UHFFFAOYSA-N
XLogP-0.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one
CID 143139104
(2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide
CID 170431086
2-amino-N-[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide;hydrochloride
CID 170431093
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175379734
(2S)-2-[(2-aminoacetyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanamide
CID 167203166
(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000660
N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide
CID 170611255
N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;ethane
CID 166156990
N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide
CID 166156911
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 164544240

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid?
The IUPAC name of [4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid (CID 166744904) is [4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid.
What is the SMILES notation for [4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid?
The canonical SMILES for [4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid is O=C(O)NC(CC1CCNC1=O)C(=O)CCl.
What is the InChIKey of [4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid?
The InChIKey is BDLJXVYQPZOFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4/c10-4-7(13)6(12-9(15)16)3-5-1-2-11-8(5)14/h5-6,12H,1-4H2,(H,11,14)(H,15,16).
What are the key properties of [4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid?
[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid has a molecular weight of 248.67 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid is sourced from PubChem (CID 166744904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).