N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide

C16H17ClN2O2 — CID 26315273

IUPACN-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1
InChIInChI=1S/C16H17ClN2O2/c1-2-4-15(20)18-14-10-16(21)19(11-14)8-7-12-5-3-6-13(17)9-12/h3,5-6,9,14H,7-8,10-11H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyLLLSAZSKTLPHTK-AWEZNQCLSA-N
MW304.78 g/mol
LogP1.62
Rot. Bonds4

About N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide

N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide (PubChem CID 26315273) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide
PubChem CID26315273
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1
InChIInChI=1S/C16H17ClN2O2/c1-2-4-15(20)18-14-10-16(21)19(11-14)8-7-12-5-3-6-13(17)9-12/h3,5-6,9,14H,7-8,10-11H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyLLLSAZSKTLPHTK-AWEZNQCLSA-N
XLogP1.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]but-2-ynamide
CID 45221745
N-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 25378968
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]propanamide
CID 42567385
1-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 42395409
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
CID 26329415
N-[1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]furan-2-carboxamide
CID 45215931
4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168688652
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 42377030
1-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-thiophen-2-ylurea
CID 42464310
N-[1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 45177198
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1-oxidopyridin-1-ium-3-carboxamide
CID 42384857
(4R)-1-[2-(3-chlorophenyl)ethyl]-4-(cyclopropylmethylamino)pyrrolidin-2-one
CID 26406990

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide?
The IUPAC name of N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide (CID 26315273) is N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide.
What is the SMILES notation for N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide?
The canonical SMILES for N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide is CC#CC(=O)N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1.
What is the InChIKey of N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide?
The InChIKey is LLLSAZSKTLPHTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-2-4-15(20)18-14-10-16(21)19(11-14)8-7-12-5-3-6-13(17)9-12/h3,5-6,9,14H,7-8,10-11H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide?
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide has a molecular weight of 304.78 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide is sourced from PubChem (CID 26315273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).