(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide

C19H26N2O3 — CID 30533551

IUPAC(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCNC(=O)[C@H]1CC(=O)N(CCCC)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H26N2O3/c1-4-6-12-21-17(22)13-16(19(23)20-11-5-2)18(21)14-7-9-15(24-3)10-8-14/h5,7-10,16,18H,2,4,6,11-13H2,1,3H3,(H,20,23)/t16-,18+/m0/s1
InChIKeyLDUHBHQFKSMIJZ-FUHWJXTLSA-N
MW330.43 g/mol
LogP2.69
Rot. Bonds8

About (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide

(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 30533551) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID30533551
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCNC(=O)[C@H]1CC(=O)N(CCCC)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H26N2O3/c1-4-6-12-21-17(22)13-16(19(23)20-11-5-2)18(21)14-7-9-15(24-3)10-8-14/h5,7-10,16,18H,2,4,6,11-13H2,1,3H3,(H,20,23)/t16-,18+/m0/s1
InChIKeyLDUHBHQFKSMIJZ-FUHWJXTLSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide (CID 30533551) is (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide is C=CCNC(=O)[C@H]1CC(=O)N(CCCC)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is LDUHBHQFKSMIJZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-4-6-12-21-17(22)13-16(19(23)20-11-5-2)18(21)14-7-9-15(24-3)10-8-14/h5,7-10,16,18H,2,4,6,11-13H2,1,3H3,(H,20,23)/t16-,18+/m0/s1.
What are the key properties of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 30533551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).