tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C25H30BrF2N3O3 — CID 135176000

IUPACtert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-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)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C25H30BrF2N3O3/c1-24(2,3)34-23(33)30-18-12-19-8-9-20(13-18)31(19)22(32)21(29)25(27,28)16-6-4-15-11-17(26)7-5-14(15)10-16/h4-7,10-11,18-21H,8-9,12-13,29H2,1-3H3,(H,30,33)
InChIKeyWXBSKABRHDDJBL-UHFFFAOYSA-N
MW538.43 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 135176000) has the molecular formula C25H30BrF2N3O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID135176000
Molecular FormulaC25H30BrF2N3O3
Molecular Weight538.43 g/mol
Exact Mass537.14
IUPAC Nametert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-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)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C25H30BrF2N3O3/c1-24(2,3)34-23(33)30-18-12-19-8-9-20(13-18)31(19)22(32)21(29)25(27,28)16-6-4-15-11-17(26)7-5-14(15)10-16/h4-7,10-11,18-21H,8-9,12-13,29H2,1-3H3,(H,30,33)
InChIKeyWXBSKABRHDDJBL-UHFFFAOYSA-N
XLogP5.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 135176000) is tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-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-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-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)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is WXBSKABRHDDJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrF2N3O3/c1-24(2,3)34-23(33)30-18-12-19-8-9-20(13-18)31(19)22(32)21(29)25(27,28)16-6-4-15-11-17(26)7-5-14(15)10-16/h4-7,10-11,18-21H,8-9,12-13,29H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[8-[2-amino-3-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 538.43 g/mol, XLogP of 5.07, 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-(6-bromonaphthalen-2-yl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 135176000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).