benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate

C22H25NO5 — CID 121362645

IUPACbenzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@@H](OC)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO5/c1-26-19-12-13-23(22(25)28-15-16-6-4-3-5-7-16)20(14-19)17-8-10-18(11-9-17)21(24)27-2/h3-11,19-20H,12-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyLKFFSNVFQKFTCB-PMACEKPBSA-N
MW383.44 g/mol
LogP3.96
Rot. Bonds5

About benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate

benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate (PubChem CID 121362645) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
PubChem CID121362645
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namebenzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@@H](OC)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO5/c1-26-19-12-13-23(22(25)28-15-16-6-4-3-5-7-16)20(14-19)17-8-10-18(11-9-17)21(24)27-2/h3-11,19-20H,12-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyLKFFSNVFQKFTCB-PMACEKPBSA-N
XLogP3.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 164586218
benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate
CID 167472428
benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 175798044
benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate
CID 169049788
benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135283968
benzyl 2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135352170
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 164586237
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate (CID 121362645) is benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate is COC(=O)c1ccc([C@@H]2C[C@@H](OC)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate?
The InChIKey is LKFFSNVFQKFTCB-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25NO5/c1-26-19-12-13-23(22(25)28-15-16-6-4-3-5-7-16)20(14-19)17-8-10-18(11-9-17)21(24)27-2/h3-11,19-20H,12-15H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate?
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 121362645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).