tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate

C16H23ClN4O2 — CID 129216670

IUPACtert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCC1CN(c1cc(Cl)ncn1)C2
InChIInChI=1S/C16H23ClN4O2/c1-16(2,3)23-15(22)20-14-10-4-5-11(14)8-21(7-10)13-6-12(17)18-9-19-13/h6,9-11,14H,4-5,7-8H2,1-3H3,(H,20,22)
InChIKeySUMISCXJFBKMHT-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate

tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate (PubChem CID 129216670) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
PubChem CID129216670
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Nametert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCC1CN(c1cc(Cl)ncn1)C2
InChIInChI=1S/C16H23ClN4O2/c1-16(2,3)23-15(22)20-14-10-4-5-11(14)8-21(7-10)13-6-12(17)18-9-19-13/h6,9-11,14H,4-5,7-8H2,1-3H3,(H,20,22)
InChIKeySUMISCXJFBKMHT-UHFFFAOYSA-N
XLogP2.87
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129233094
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216529
tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 86609209
tert-butyl N-[3-(2-methyl-1,3-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216742
tert-butyl N-[1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 126849473
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126850002
tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 126850026
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999
tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138693921
tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71632384
tert-butyl N-[(3R)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 133492699
tert-butyl N-[3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 139513458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate (CID 129216670) is tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate is CC(C)(C)OC(=O)NC1C2CCC1CN(c1cc(Cl)ncn1)C2.
What is the InChIKey of tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The InChIKey is SUMISCXJFBKMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-16(2,3)23-15(22)20-14-10-4-5-11(14)8-21(7-10)13-6-12(17)18-9-19-13/h6,9-11,14H,4-5,7-8H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate has a molecular weight of 338.84 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate is sourced from PubChem (CID 129216670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).