tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate

C25H34N2O2 — CID 14997630

IUPACtert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N2O2/c1-25(2,3)29-24(28)23(18-20-10-6-4-7-11-20)26-22-14-16-27(17-15-22)19-21-12-8-5-9-13-21/h4-13,22-23,26H,14-19H2,1-3H3/t23-/m0/s1
InChIKeyKECGRWVONSSFRZ-QHCPKHFHSA-N
MW394.56 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate

tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate (PubChem CID 14997630) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
PubChem CID14997630
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Nametert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N2O2/c1-25(2,3)29-24(28)23(18-20-10-6-4-7-11-20)26-22-14-16-27(17-15-22)19-21-12-8-5-9-13-21/h4-13,22-23,26H,14-19H2,1-3H3/t23-/m0/s1
InChIKeyKECGRWVONSSFRZ-QHCPKHFHSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]amino]-3-phenylpropanoate
CID 54766503
tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride
CID 70092550
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
2-[(1-benzylpiperidin-4-yl)amino]-2-methylpropanamide
CID 61211452
tert-butyl (1-benzylpiperidin-4-yl)arsanylformate
CID 173186373
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(1-benzylpiperidin-4-yl)carbamate
CID 54190281
tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55982499
tert-butyl 2-[(1-benzylpiperidin-4-yl)oxymethyl]-3-methylbutanoate
CID 175401006
4-[(1-benzylpiperidin-4-yl)amino]-5-phenylpentanoic acid
CID 122046074
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate (CID 14997630) is tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate?
The InChIKey is KECGRWVONSSFRZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-25(2,3)29-24(28)23(18-20-10-6-4-7-11-20)26-22-14-16-27(17-15-22)19-21-12-8-5-9-13-21/h4-13,22-23,26H,14-19H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate has a molecular weight of 394.56 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 14997630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).