methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate

C15H18ClNO3 — CID 43245512

IUPACmethyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(Cl)c2ccccc2)CC1
InChIInChI=1S/C15H18ClNO3/c1-20-15(19)12-7-9-17(10-8-12)14(18)13(16)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKeyLPEKPFMHIIJIHW-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.38
Rot. Bonds3

About methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate

methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate (PubChem CID 43245512) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate
PubChem CID43245512
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namemethyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(Cl)c2ccccc2)CC1
InChIInChI=1S/C15H18ClNO3/c1-20-15(19)12-7-9-17(10-8-12)14(18)13(16)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKeyLPEKPFMHIIJIHW-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-(2-chloro-2-phenylacetyl)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 1-[(2R)-2-amino-2-phenylacetyl]piperidine-4-carboxylate
CID 61147926
2-chloro-1-(4-ethylpiperidin-1-yl)-2-phenylethanone
CID 54876088
2-chloro-1-[4-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 63972711
2-chloro-1-[4-(dimethylamino)piperidin-1-yl]-2-phenylethanone
CID 43585921
methyl 1-(2-phenoxypropanoyl)piperidine-4-carboxylate
CID 3927625
methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867
2-chloro-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 64569488
2-chloro-1-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 43133201
methyl 1-(2-phenoxybutanoyl)piperidine-4-carboxylate
CID 3155107
methyl 1-(2-hydroxy-2-phenylethyl)piperidine-4-carboxylate
CID 60632376
methyl 1-[2-[(2-phenylacetyl)amino]acetyl]piperidine-4-carboxylate
CID 51166527
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate (CID 43245512) is methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C(Cl)c2ccccc2)CC1.
What is the InChIKey of methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate?
The InChIKey is LPEKPFMHIIJIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-20-15(19)12-7-9-17(10-8-12)14(18)13(16)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3.
What are the key properties of methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate?
methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 43245512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).