methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate

C18H24N2O6 — CID 9317880

IUPACmethyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1
InChIInChI=1S/C18H24N2O6/c1-24-13-6-7-14(15(10-13)25-2)20-11-12(9-16(20)21)18(23)19-8-4-5-17(22)26-3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyCPLHPXSPABOJEI-LBPRGKRZSA-N
MW364.40 g/mol
LogP1.13
Rot. Bonds8

About methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate

methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate (PubChem CID 9317880) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate
PubChem CID9317880
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Namemethyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1
InChIInChI=1S/C18H24N2O6/c1-24-13-6-7-14(15(10-13)25-2)20-11-12(9-16(20)21)18(23)19-8-4-5-17(22)26-3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyCPLHPXSPABOJEI-LBPRGKRZSA-N
XLogP1.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 17187446
(3R)-1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 9351564
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397
(3R)-1-(2,5-dimethoxyphenyl)-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 9394742
methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 9395060
1-(2,4-dimethoxyphenyl)-5-oxo-N-(2-piperazin-1-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119444947
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351420
1-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51149994
N-[(4-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55334367
1-(2,4-dimethoxyphenyl)-5-oxo-N-(2-pyrrolidin-3-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119533531
3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium
CID 9396235

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate (CID 9317880) is methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1.
What is the InChIKey of methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate?
The InChIKey is CPLHPXSPABOJEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-24-13-6-7-14(15(10-13)25-2)20-11-12(9-16(20)21)18(23)19-8-4-5-17(22)26-3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,19,23)/t12-/m0/s1.
What are the key properties of methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate?
methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate has a molecular weight of 364.40 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 9317880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).