tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate

C21H34N2O2 — CID 140627422

IUPACtert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)N(C1CCCN(Cc2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C21H34N2O2/c1-20(2,3)23(19(24)25-21(4,5)6)18-13-10-14-22(16-18)15-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3
InChIKeyPBRLIXJZLIVXPU-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate

tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate (PubChem CID 140627422) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate
PubChem CID140627422
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Nametert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)N(C1CCCN(Cc2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C21H34N2O2/c1-20(2,3)23(19(24)25-21(4,5)6)18-13-10-14-22(16-18)15-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3
InChIKeyPBRLIXJZLIVXPU-UHFFFAOYSA-N
XLogP4.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(3,3-dimethylcyclobutyl)carbamate
CID 167503825
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184
2-amino-N-[(3S)-1-benzylpiperidin-3-yl]-N-ethylacetamide
CID 66565211
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]carbamate
CID 67330677
2-amino-N-[(3S)-1-benzylpiperidin-3-yl]-N-cyclopropylacetamide
CID 66565237
tert-butyl N-[(2R)-4-benzylmorpholin-2-yl]-N-methylcarbamate
CID 124637607
tert-butyl N-[(2S)-4-benzylmorpholin-2-yl]-N-methylcarbamate
CID 124637606
N-[(3S)-1-benzylpiperidin-3-yl]-2-chloro-N-cyclopropylacetamide
CID 66565177
tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 58395857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate?
The IUPAC name of tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate (CID 140627422) is tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate.
What is the SMILES notation for tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate?
The canonical SMILES for tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate is CC(C)(C)OC(=O)N(C1CCCN(Cc2ccccc2)C1)C(C)(C)C.
What is the InChIKey of tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate?
The InChIKey is PBRLIXJZLIVXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-20(2,3)23(19(24)25-21(4,5)6)18-13-10-14-22(16-18)15-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3.
What are the key properties of tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate?
tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate has a molecular weight of 346.52 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate is sourced from PubChem (CID 140627422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).