methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate

C18H21ClN2O4 — CID 9391181

IUPACmethyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C18H21ClN2O4/c1-25-18(24)12-6-8-20(9-7-12)17(23)13-10-16(22)21(11-13)15-4-2-14(19)3-5-15/h2-5,12-13H,6-11H2,1H3/t13-/m0/s1
InChIKeyMBHLTIQSJKBKBL-ZDUSSCGKSA-N
MW364.83 g/mol
LogP2.10
Rot. Bonds3

About methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate

methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 9391181) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID9391181
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Namemethyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C18H21ClN2O4/c1-25-18(24)12-6-8-20(9-7-12)17(23)13-10-16(22)21(11-13)15-4-2-14(19)3-5-15/h2-5,12-13H,6-11H2,1H3/t13-/m0/s1
InChIKeyMBHLTIQSJKBKBL-ZDUSSCGKSA-N
XLogP2.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
1-(4-chlorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119563793
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629
(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
CID 7337159
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
1-(4-chlorophenyl)-4-(3,5-dimethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17082169
N-[(4-chlorophenyl)methyl]-1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 41168142
1-[1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 42534317
methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9396744
N-(5-chloro-2-pyridinyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497514
1-(4-methoxyphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119563790
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate (CID 9391181) is methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is MBHLTIQSJKBKBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-25-18(24)12-6-8-20(9-7-12)17(23)13-10-16(22)21(11-13)15-4-2-14(19)3-5-15/h2-5,12-13H,6-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 364.83 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 9391181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).