(3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C15H20N2O3 — CID 2174533

IUPAC(3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCOc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1
InChIInChI=1S/C15H20N2O3/c1-2-3-8-20-13-6-4-12(5-7-13)17-10-11(15(16)19)9-14(17)18/h4-7,11H,2-3,8-10H2,1H3,(H2,16,19)/t11-/m0/s1
InChIKeyIOZGPSQOUIJJKI-NSHDSACASA-N
MW276.34 g/mol
LogP1.70
Rot. Bonds6

About (3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 2174533) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID2174533
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCOc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1
InChIInChI=1S/C15H20N2O3/c1-2-3-8-20-13-6-4-12(5-7-13)17-10-11(15(16)19)9-14(17)18/h4-7,11H,2-3,8-10H2,1H3,(H2,16,19)/t11-/m0/s1
InChIKeyIOZGPSQOUIJJKI-NSHDSACASA-N
XLogP1.70
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 99969292
1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697856
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642
(3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carbohydrazide
CID 95165446
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211
N-(4-butoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785661
(3R)-N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2253384
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2856431
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2924865
1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697847
(3R)-1-(4-butoxyphenyl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 7325487
(3R)-1-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079900

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 2174533) is (3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCCCOc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IOZGPSQOUIJJKI-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-8-20-13-6-4-12(5-7-13)17-10-11(15(16)19)9-14(17)18/h4-7,11H,2-3,8-10H2,1H3,(H2,16,19)/t11-/m0/s1.
What are the key properties of (3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2174533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).