methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C19H24N2O4 — CID 40636618

IUPACmethyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1
InChIInChI=1S/C19H24N2O4/c1-25-19(24)13-7-9-15(10-8-13)20-18(23)14-11-17(22)21(12-14)16-5-3-2-4-6-16/h7-10,14,16H,2-6,11-12H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyRDOJYTBAMLVGJG-AWEZNQCLSA-N
MW344.41 g/mol
LogP2.59
Rot. Bonds4

About methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate

methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 40636618) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID40636618
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1
InChIInChI=1S/C19H24N2O4/c1-25-19(24)13-7-9-15(10-8-13)20-18(23)14-11-17(22)21(12-14)16-5-3-2-4-6-16/h7-10,14,16H,2-6,11-12H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyRDOJYTBAMLVGJG-AWEZNQCLSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-acetylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 802193
propyl 4-[[(3R)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 40830394
N-(4-acetamidophenyl)-1-cycloheptyl-5-oxopyrrolidine-3-carboxamide
CID 113185550
(3R)-1-cyclohexyl-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40596002
(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 2266114
(3R)-1-cyclohexyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1084043
1-cycloheptyl-5-oxo-N-(4-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 113185562
1-cyclohexyl-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 110423369
(3R)-1-cyclopentyl-5-oxo-N-(4-phenylphenyl)pyrrolidine-3-carboxamide
CID 8571471
N-(4-tert-butylphenyl)-1-cyclobutyl-5-oxopyrrolidine-3-carboxamide
CID 110687552
methyl 2-[(1-cyclohexyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 2856288
methyl 4-[4-[(4-acetylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189487

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 40636618) is methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1.
What is the InChIKey of methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is RDOJYTBAMLVGJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-25-19(24)13-7-9-15(10-8-13)20-18(23)14-11-17(22)21(12-14)16-5-3-2-4-6-16/h7-10,14,16H,2-6,11-12H2,1H3,(H,20,23)/t14-/m0/s1.
What are the key properties of methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 344.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 40636618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).