tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate

C35H45N3O4 — CID 59728992

IUPACtert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCCN(CCC(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H45N3O4/c1-35(2,3)42-34(40)38-23-13-20-31(26-38)36-22-25-37(33(39)41-27-28-14-7-4-8-15-28)24-21-32(29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-19,31-32,36H,13,20-27H2,1-3H3
InChIKeyRBHQQMWNVVHWFD-UHFFFAOYSA-N
MW571.76 g/mol
LogP6.84
Rot. Bonds11

About tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate

tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate (PubChem CID 59728992) has the molecular formula C35H45N3O4 and a molecular weight of 571.76 g/mol. Its IUPAC name is tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate
PubChem CID59728992
Molecular FormulaC35H45N3O4
Molecular Weight571.76 g/mol
Exact Mass571.34
IUPAC Nametert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCCN(CCC(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H45N3O4/c1-35(2,3)42-34(40)38-23-13-20-31(26-38)36-22-25-37(33(39)41-27-28-14-7-4-8-15-28)24-21-32(29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-19,31-32,36H,13,20-27H2,1-3H3
InChIKeyRBHQQMWNVVHWFD-UHFFFAOYSA-N
XLogP6.84
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
tert-butyl (3S)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311882
tert-butyl (3R)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311884
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
benzyl 3-(2-aminoethylamino)piperidine-1-carboxylate;dihydrochloride
CID 68753675
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate (CID 59728992) is tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCCN(CCC(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate?
The InChIKey is RBHQQMWNVVHWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O4/c1-35(2,3)42-34(40)38-23-13-20-31(26-38)36-22-25-37(33(39)41-27-28-14-7-4-8-15-28)24-21-32(29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-19,31-32,36H,13,20-27H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate?
tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate has a molecular weight of 571.76 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59728992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).