(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide

C16H22N2O3 — CID 92991023

IUPAC(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC[C@@H](C(=O)NC(C)(C)C)C2=O)c1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)17-14(19)13-8-9-18(15(13)20)11-6-5-7-12(10-11)21-4/h5-7,10,13H,8-9H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyMZNFDTUGQYKDAQ-ZDUSSCGKSA-N
MW290.36 g/mol
LogP1.96
Rot. Bonds3

About (3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide

(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 92991023) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID92991023
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC[C@@H](C(=O)NC(C)(C)C)C2=O)c1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)17-14(19)13-8-9-18(15(13)20)11-6-5-7-12(10-11)21-4/h5-7,10,13H,8-9H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyMZNFDTUGQYKDAQ-ZDUSSCGKSA-N
XLogP1.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 42863344
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918
(3S)-N-[(2R)-butan-2-yl]-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 93330707
(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
CID 125457892
1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one
CID 58957147
N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46347353
N-[1-(3-methoxyphenyl)piperidin-3-yl]-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 86966191
(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93331629
1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367415
4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 24715973
1-tert-butyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544056
1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide
CID 55876146

Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide (CID 92991023) is (3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide is COc1cccc(N2CC[C@@H](C(=O)NC(C)(C)C)C2=O)c1.
What is the InChIKey of (3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is MZNFDTUGQYKDAQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)17-14(19)13-8-9-18(15(13)20)11-6-5-7-12(10-11)21-4/h5-7,10,13H,8-9H2,1-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide?
(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 290.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 92991023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).