2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide

C14H13ClN2O2 — CID 170916669

IUPAC2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide
SMILESC#Cc1cccc(N2CCC(NC(=O)CCl)C2=O)c1
InChIInChI=1S/C14H13ClN2O2/c1-2-10-4-3-5-11(8-10)17-7-6-12(14(17)19)16-13(18)9-15/h1,3-5,8,12H,6-7,9H2,(H,16,18)
InChIKeyLVGUTJCTBQCQRW-UHFFFAOYSA-N
MW276.72 g/mol
LogP1.13
Rot. Bonds3

About 2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide

2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide (PubChem CID 170916669) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide
PubChem CID170916669
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide
SMILESC#Cc1cccc(N2CCC(NC(=O)CCl)C2=O)c1
InChIInChI=1S/C14H13ClN2O2/c1-2-10-4-3-5-11(8-10)17-7-6-12(14(17)19)16-13(18)9-15/h1,3-5,8,12H,6-7,9H2,(H,16,18)
InChIKeyLVGUTJCTBQCQRW-UHFFFAOYSA-N
XLogP1.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]butanamide
CID 119814144
N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119814150
4-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]pentanamide;hydrochloride
CID 120563803
7-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]heptanamide;hydrochloride
CID 119814105
N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 97235838
N-[(3S)-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 95627572
4-(methylamino)-N-(2-oxo-1-phenylpyrrolidin-3-yl)butanamide;hydrochloride
CID 119781166
2-(2-methoxyethylamino)-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
CID 119787510
3-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120551477
2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120551475
3-amino-N-(2-oxo-1-phenylpyrrolidin-3-yl)butanamide;hydrochloride
CID 119781200
methyl 2-[2-oxo-2-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]ethoxy]acetate
CID 139000528

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide?
The IUPAC name of 2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide (CID 170916669) is 2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide is C#Cc1cccc(N2CCC(NC(=O)CCl)C2=O)c1.
What is the InChIKey of 2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide?
The InChIKey is LVGUTJCTBQCQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-2-10-4-3-5-11(8-10)17-7-6-12(14(17)19)16-13(18)9-15/h1,3-5,8,12H,6-7,9H2,(H,16,18).
What are the key properties of 2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide?
2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide has a molecular weight of 276.72 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-ethynylphenyl)-2-oxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 170916669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).