benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate

C21H23NO4 — CID 58992661

IUPACbenzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate
SMILESCOC(=O)c1ccccc1N1CCCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H23NO4/c1-25-21(24)18-11-5-6-12-19(18)22-13-7-10-17(14-22)20(23)26-15-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
InChIKeyHMFAOQZBIJVZMH-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.43
Rot. Bonds5

About benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate

benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate (PubChem CID 58992661) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate
PubChem CID58992661
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate
SMILESCOC(=O)c1ccccc1N1CCCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H23NO4/c1-25-21(24)18-11-5-6-12-19(18)22-13-7-10-17(14-22)20(23)26-15-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
InChIKeyHMFAOQZBIJVZMH-UHFFFAOYSA-N
XLogP3.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 78920451
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate
CID 93490753
methyl 6-(3-ethoxycarbonylpiperidin-1-yl)-2-methylpyridine-3-carboxylate
CID 133391396
methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride
CID 56924297
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate?
The IUPAC name of benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate (CID 58992661) is benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate.
What is the SMILES notation for benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate?
The canonical SMILES for benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate is COC(=O)c1ccccc1N1CCCC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate?
The InChIKey is HMFAOQZBIJVZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-25-21(24)18-11-5-6-12-19(18)22-13-7-10-17(14-22)20(23)26-15-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3.
What are the key properties of benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate?
benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate is sourced from PubChem (CID 58992661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).