tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

C26H34N2O3 — CID 14281310

IUPACtert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H34N2O3/c1-26(2,3)31-25(30)27-23(19-21-12-8-5-9-13-21)24(29)28-16-14-22(15-17-28)18-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3,(H,27,30)/t23-/m0/s1
InChIKeyAMCLQURUIQYXAK-QHCPKHFHSA-N
MW422.57 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 14281310) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID14281310
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Nametert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H34N2O3/c1-26(2,3)31-25(30)27-23(19-21-12-8-5-9-13-21)24(29)28-16-14-22(15-17-28)18-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3,(H,27,30)/t23-/m0/s1
InChIKeyAMCLQURUIQYXAK-QHCPKHFHSA-N
XLogP4.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075
tert-butyl N-[1-oxo-3-phenyl-1-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]propan-2-yl]carbamate
CID 55970167
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966
5-amino-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 3645470
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one
CID 67385330
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 14281310) is tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is AMCLQURUIQYXAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-26(2,3)31-25(30)27-23(19-21-12-8-5-9-13-21)24(29)28-16-14-22(15-17-28)18-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3,(H,27,30)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 422.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 14281310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).