[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C17H17ClN2O4 — CID 8509603

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESC#CCNC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C17H17ClN2O4/c1-2-7-19-15(21)11-24-17(23)13-8-16(22)20(10-13)9-12-5-3-4-6-14(12)18/h1,3-6,13H,7-11H2,(H,19,21)/t13-/m0/s1
InChIKeyCVRDCXKQAZXXAR-ZDUSSCGKSA-N
MW348.79 g/mol
LogP0.98
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 8509603) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID8509603
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESC#CCNC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C17H17ClN2O4/c1-2-7-19-15(21)11-24-17(23)13-8-16(22)20(10-13)9-12-5-3-4-6-14(12)18/h1,3-6,13H,7-11H2,(H,19,21)/t13-/m0/s1
InChIKeyCVRDCXKQAZXXAR-ZDUSSCGKSA-N
XLogP0.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798704
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509605
(2-anilino-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798677
(2-benzamido-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798567
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798565
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798689
[2-(N-methylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798640
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798617
(2-cyanophenyl)methyl (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509591
(2-cyanophenyl)methyl (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509589
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798516
[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798500

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 8509603) is [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is C#CCNC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CVRDCXKQAZXXAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-2-7-19-15(21)11-24-17(23)13-8-16(22)20(10-13)9-12-5-3-4-6-14(12)18/h1,3-6,13H,7-11H2,(H,19,21)/t13-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 348.79 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8509603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).