tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C21H28BrF2N3O3 — CID 135175357

IUPACtert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)C(N)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C21H28BrF2N3O3/c1-20(2,3)30-19(29)26-14-10-15-8-9-16(11-14)27(15)18(28)17(25)21(23,24)12-4-6-13(22)7-5-12/h4-7,14-17H,8-11,25H2,1-3H3,(H,26,29)
InChIKeyINCKWXVEGIBWJB-UHFFFAOYSA-N
MW488.37 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 135175357) has the molecular formula C21H28BrF2N3O3 and a molecular weight of 488.37 g/mol. Its IUPAC name is tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID135175357
Molecular FormulaC21H28BrF2N3O3
Molecular Weight488.37 g/mol
Exact Mass487.13
IUPAC Nametert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)C(N)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C21H28BrF2N3O3/c1-20(2,3)30-19(29)26-14-10-15-8-9-16(11-14)27(15)18(28)17(25)21(23,24)12-4-6-13(22)7-5-12/h4-7,14-17H,8-11,25H2,1-3H3,(H,26,29)
InChIKeyINCKWXVEGIBWJB-UHFFFAOYSA-N
XLogP3.91
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 142387204
tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 142387452
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate
CID 118034056
tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 146201546
tert-butyl N-[3-[(4-bromophenyl)methyl]cyclobutyl]carbamate
CID 167738140
tert-butyl N-[8-[2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135175309
tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 142387212
tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135339471
tert-butyl N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 167388554
tert-butyl N-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 146394343
tert-butyl N-[8-(4-bromo-1,3-thiazole-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 165141460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 135175357) is tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)C(N)C(F)(F)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is INCKWXVEGIBWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrF2N3O3/c1-20(2,3)30-19(29)26-14-10-15-8-9-16(11-14)27(15)18(28)17(25)21(23,24)12-4-6-13(22)7-5-12/h4-7,14-17H,8-11,25H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 488.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 135175357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).