(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide

C17H20N2O2 — CID 93018332

IUPAC(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCNC(=O)[C@H]1CC(=O)N(c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C17H20N2O2/c1-4-9-18-17(21)14-10-16(20)19(11-14)15-7-5-13(6-8-15)12(2)3/h1,5-8,12,14H,9-11H2,2-3H3,(H,18,21)/t14-/m0/s1
InChIKeyHSIVPLLHKQAJAJ-AWEZNQCLSA-N
MW284.36 g/mol
LogP1.91
Rot. Bonds4

About (3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide

(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide (PubChem CID 93018332) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide
PubChem CID93018332
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCNC(=O)[C@H]1CC(=O)N(c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C17H20N2O2/c1-4-9-18-17(21)14-10-16(20)19(11-14)15-7-5-13(6-8-15)12(2)3/h1,5-8,12,14H,9-11H2,2-3H3,(H,18,21)/t14-/m0/s1
InChIKeyHSIVPLLHKQAJAJ-AWEZNQCLSA-N
XLogP1.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.91
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

(3R)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 93018331
(3S)-N-(2-ethylsulfonylethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 97156120
N-[(4-fluorophenyl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42881995
(3S)-N-(3-methoxypropyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93018312
N-(3-methoxypropyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46109954
(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93018322
(3S)-5-oxo-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 97116016
5-oxo-1-(4-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 131894541
(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate
CID 6936682
(3R)-N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 40977067
N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 17201834
N-(2,6-diethylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186701

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide (CID 93018332) is (3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide is C#CCNC(=O)[C@H]1CC(=O)N(c2ccc(C(C)C)cc2)C1.
What is the InChIKey of (3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide?
The InChIKey is HSIVPLLHKQAJAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-9-18-17(21)14-10-16(20)19(11-14)15-7-5-13(6-8-15)12(2)3/h1,5-8,12,14H,9-11H2,2-3H3,(H,18,21)/t14-/m0/s1.
What are the key properties of (3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide?
(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93018332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).