tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C25H37N3O3 — CID 174380330

IUPACtert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C25H37N3O3/c1-25(2,3)31-24(30)26-20-14-21-11-12-22(15-20)28(21)23(29)19-10-7-13-27(17-19)16-18-8-5-4-6-9-18/h4-6,8-9,19-22H,7,10-17H2,1-3H3,(H,26,30)/t19?,20?,21-,22+
InChIKeyYIXGTSLNQIDVKK-JQBYJRRVSA-N
MW427.59 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 174380330) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID174380330
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Nametert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C25H37N3O3/c1-25(2,3)31-24(30)26-20-14-21-11-12-22(15-20)28(21)23(29)19-10-7-13-27(17-19)16-18-8-5-4-6-9-18/h4-6,8-9,19-22H,7,10-17H2,1-3H3,(H,26,30)/t19?,20?,21-,22+
InChIKeyYIXGTSLNQIDVKK-JQBYJRRVSA-N
XLogP3.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 174380330) is tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)C1CCCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is YIXGTSLNQIDVKK-JQBYJRRVSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-25(2,3)31-24(30)26-20-14-21-11-12-22(15-20)28(21)23(29)19-10-7-13-27(17-19)16-18-8-5-4-6-9-18/h4-6,8-9,19-22H,7,10-17H2,1-3H3,(H,26,30)/t19?,20?,21-,22+.
What are the key properties of tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 427.59 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-8-(1-benzylpiperidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 174380330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).