ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate

C20H28ClNO3 — CID 26323446

IUPACethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Cl)CCN(C2CCOCC2)CC1
InChIInChI=1S/C20H28ClNO3/c1-2-25-19(23)20(15-16-5-3-4-6-18(16)21)9-11-22(12-10-20)17-7-13-24-14-8-17/h3-6,17H,2,7-15H2,1H3
InChIKeyVONHFAXOCKFQFE-UHFFFAOYSA-N
MW365.90 g/mol
LogP3.71
Rot. Bonds5

About ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate

ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate (PubChem CID 26323446) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
PubChem CID26323446
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Nameethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Cl)CCN(C2CCOCC2)CC1
InChIInChI=1S/C20H28ClNO3/c1-2-25-19(23)20(15-16-5-3-4-6-18(16)21)9-11-22(12-10-20)17-7-13-24-14-8-17/h3-6,17H,2,7-15H2,1H3
InChIKeyVONHFAXOCKFQFE-UHFFFAOYSA-N
XLogP3.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Chloro-phenyl)-1-methyl-piperidine-4-carboxylic acid ethyl ester
CID 11267111
[(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidin-3-yl]-acetic acid 3-phenyl-propyl ester
CID 10340085
Ethyl 4-(4-chlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
CID 11267110
[(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidin-3-yl]-acetic acid ethyl ester
CID 11346983
Ethyl 1'-acetyl-3-(3-chlorobenzyl)-1,4'-bipiperidine-3-carboxylate
CID 16187213
Ethyl 1-cyclopentyl-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 16188540
Ethyl 4-(4-chlorobenzyl)-1-cyclobutyl-4-piperidinecarboxylate
CID 23723386
Ethyl 3-(3-chlorobenzyl)-1-pent-4-enoylpiperidine-3-carboxylate
CID 23724063
Ethyl 4-benzyl-1-(cyclohex-3-en-1-ylmethyl)piperidine-4-carboxylate
CID 16188291
Ethyl 4-(2-chlorobenzyl)-1-[(dimethylamino)sulfonyl]piperidine-4-carboxylate
CID 16189512
Ethyl 4-(2-chlorobenzyl)-1-(methylsulfonyl)piperidine-4-carboxylate
CID 16189532
ethyl 4-(3-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxylate
CID 16192324

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate (CID 26323446) is ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2Cl)CCN(C2CCOCC2)CC1.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate?
The InChIKey is VONHFAXOCKFQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-2-25-19(23)20(15-16-5-3-4-6-18(16)21)9-11-22(12-10-20)17-7-13-24-14-8-17/h3-6,17H,2,7-15H2,1H3.
What are the key properties of ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate?
ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate has a molecular weight of 365.90 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 26323446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).