methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate

C14H15Cl2NO3 — CID 78919345

IUPACmethyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H15Cl2NO3/c1-20-14(19)9-3-2-6-17(8-9)13(18)11-5-4-10(15)7-12(11)16/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyWAJMKXQCEDIQHA-VIFPVBQESA-N
MW316.18 g/mol
LogP3.02
Rot. Bonds2

About methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate

methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate (PubChem CID 78919345) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
PubChem CID78919345
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Namemethyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H15Cl2NO3/c1-20-14(19)9-3-2-6-17(8-9)13(18)11-5-4-10(15)7-12(11)16/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyWAJMKXQCEDIQHA-VIFPVBQESA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-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 (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate
CID 78919362
[1-(2,4-dichlorobenzoyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51326639
methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
CID 112733669
1-(2,4-dichlorobenzoyl)-N,N-diethylpiperidine-3-carboxamide
CID 42695501
methyl (3S)-1-(4-chloro-6-methylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 103893902
methyl 1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylate
CID 103865413
methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-3-carboxylate
CID 108731321
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl (3S)-1-(5-chloropyridine-2-carbonyl)piperidine-3-carboxylate
CID 78994553
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate (CID 78919345) is methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate?
The InChIKey is WAJMKXQCEDIQHA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-20-14(19)9-3-2-6-17(8-9)13(18)11-5-4-10(15)7-12(11)16/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate?
methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 78919345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).