methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate

C25H28ClNO4 — CID 86897389

IUPACmethyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)C2(c3ccccc3Cl)CCOCC2)CC1
InChIInChI=1S/C25H28ClNO4/c1-30-23(29)24(19-7-3-2-4-8-19)11-15-27(16-12-24)22(28)25(13-17-31-18-14-25)20-9-5-6-10-21(20)26/h2-10H,11-18H2,1H3
InChIKeyNCGIMZUACWOZLU-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.12
Rot. Bonds4

About methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 86897389) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate
PubChem CID86897389
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Namemethyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)C2(c3ccccc3Cl)CCOCC2)CC1
InChIInChI=1S/C25H28ClNO4/c1-30-23(29)24(19-7-3-2-4-8-19)11-15-27(16-12-24)22(28)25(13-17-31-18-14-25)20-9-5-6-10-21(20)26/h2-10H,11-18H2,1H3
InChIKeyNCGIMZUACWOZLU-UHFFFAOYSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-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

2-[1-[4-(2-chlorophenyl)oxane-4-carbonyl]piperidin-4-yl]acetic acid
CID 119178898
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
[4-(2-chlorophenyl)oxan-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491517
[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589977
(3R,4R)-1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978259
1-[1-(2-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168175
[(3S)-3-aminopiperidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
CID 124593906
(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119238677
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
CID 120746793
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-phenyloxan-4-yl)methanone
CID 71785131
methyl 4-phenyl-1-(propan-2-ylcarbamoyl)piperidine-4-carboxylate
CID 87012984
methyl 1-[(2R)-oxolane-2-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 29362626

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate (CID 86897389) is methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)C2(c3ccccc3Cl)CCOCC2)CC1.
What is the InChIKey of methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is NCGIMZUACWOZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-30-23(29)24(19-7-3-2-4-8-19)11-15-27(16-12-24)22(28)25(13-17-31-18-14-25)20-9-5-6-10-21(20)26/h2-10H,11-18H2,1H3.
What are the key properties of methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 441.96 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 86897389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).