benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C28H30N2O5 — CID 71535204

IUPACbenzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCOc1ccc(C2[C@@H](NC(=O)OCc3ccccc3)CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O5/c1-33-24-16-14-23(15-17-24)26-25(29-27(31)34-19-21-9-4-2-5-10-21)13-8-18-30(26)28(32)35-20-22-11-6-3-7-12-22/h2-7,9-12,14-17,25-26H,8,13,18-20H2,1H3,(H,29,31)/t25-,26?/m0/s1
InChIKeyNKPHMEZXEIPNJV-PMCHYTPCSA-N
MW474.56 g/mol
LogP5.46
Rot. Bonds7

About benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 71535204) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID71535204
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namebenzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCOc1ccc(C2[C@@H](NC(=O)OCc3ccccc3)CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O5/c1-33-24-16-14-23(15-17-24)26-25(29-27(31)34-19-21-9-4-2-5-10-21)13-8-18-30(26)28(32)35-20-22-11-6-3-7-12-22/h2-7,9-12,14-17,25-26H,8,13,18-20H2,1H3,(H,29,31)/t25-,26?/m0/s1
InChIKeyNKPHMEZXEIPNJV-PMCHYTPCSA-N
XLogP5.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
1-[(2R,3S)-2-(4-methoxyphenyl)-3-phenylmethoxypiperidin-1-yl]ethanone
CID 102574971
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl (2S,3R)-2-methyl-3-(methylamino)piperidine-1-carboxylate
CID 68500864
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 58697625
benzyl 2-methoxy-3-(methoxycarbonylamino)pyrrolidine-1-carboxylate
CID 15532433
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 21436242
benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate
CID 158604279

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 71535204) is benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is COc1ccc(C2[C@@H](NC(=O)OCc3ccccc3)CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is NKPHMEZXEIPNJV-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-33-24-16-14-23(15-17-24)26-25(29-27(31)34-19-21-9-4-2-5-10-21)13-8-18-30(26)28(32)35-20-22-11-6-3-7-12-22/h2-7,9-12,14-17,25-26H,8,13,18-20H2,1H3,(H,29,31)/t25-,26?/m0/s1.
What are the key properties of benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 71535204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).