tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate

C22H34N2O3 — CID 166227842

IUPACtert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)CN1[C@@H]2CC[C@H]1CC(c1ccccc1)C2
InChIInChI=1S/C22H34N2O3/c1-22(2,3)27-21(26)23-12-11-20(25)15-24-18-9-10-19(24)14-17(13-18)16-7-5-4-6-8-16/h4-8,17-20,25H,9-15H2,1-3H3,(H,23,26)/t17?,18-,19+,20?
InChIKeyXWFAKCIPUIEESN-REPIYIIUSA-N
MW374.53 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate

tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate (PubChem CID 166227842) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate
PubChem CID166227842
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Nametert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)CN1[C@@H]2CC[C@H]1CC(c1ccccc1)C2
InChIInChI=1S/C22H34N2O3/c1-22(2,3)27-21(26)23-12-11-20(25)15-24-18-9-10-19(24)14-17(13-18)16-7-5-4-6-8-16/h4-8,17-20,25H,9-15H2,1-3H3,(H,23,26)/t17?,18-,19+,20?
InChIKeyXWFAKCIPUIEESN-REPIYIIUSA-N
XLogP3.67
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]carbamate
CID 23577315
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-[[4-(3-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 164832714
tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111723154
tert-butyl N-[(3S,4S)-3-hydroxy-4-methyl-5-oxo-5-phenylpentyl]carbamate
CID 11771229
tert-butyl N-(3-hydroxy-5-oxo-7-phenylheptyl)carbamate
CID 134235525
methyl (2S,5R,7S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101343108
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[(3R)-3,4-dihydroxybutyl]carbamate
CID 10330583
tert-butyl N-(1-acetyl-5-phenylpiperidin-3-yl)carbamate
CID 112544487
tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate
CID 175886009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate (CID 166227842) is tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCC(O)CN1[C@@H]2CC[C@H]1CC(c1ccccc1)C2.
What is the InChIKey of tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate?
The InChIKey is XWFAKCIPUIEESN-REPIYIIUSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-22(2,3)27-21(26)23-12-11-20(25)15-24-18-9-10-19(24)14-17(13-18)16-7-5-4-6-8-16/h4-8,17-20,25H,9-15H2,1-3H3,(H,23,26)/t17?,18-,19+,20?.
What are the key properties of tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate?
tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate has a molecular weight of 374.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-4-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]butyl]carbamate is sourced from PubChem (CID 166227842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).