tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C16H23ClN4O2 — CID 156777026

IUPACtert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc(Cl)n1
InChIInChI=1S/C16H23ClN4O2/c1-10-7-13(19-14(17)18-10)20-8-11-5-6-12(9-20)21(11)15(22)23-16(2,3)4/h7,11-12H,5-6,8-9H2,1-4H3/t11-,12+
InChIKeyFZIGXUFHHJGVGD-TXEJJXNPSA-N
MW338.84 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 156777026) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID156777026
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Nametert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc(Cl)n1
InChIInChI=1S/C16H23ClN4O2/c1-10-7-13(19-14(17)18-10)20-8-11-5-6-12(9-20)21(11)15(22)23-16(2,3)4/h7,11-12H,5-6,8-9H2,1-4H3/t11-,12+
InChIKeyFZIGXUFHHJGVGD-TXEJJXNPSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
tert-butyl 3-(2,6-dichloro-8-fluoro-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103254
tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
CID 177318011
tert-butyl 3-[6-chloro-7-(4,6-dimethyl-2-pyridinyl)-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174349024
tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624232
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069162
tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175927717
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964770
tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596051

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 156777026) is tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc(Cl)n1.
What is the InChIKey of tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FZIGXUFHHJGVGD-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-10-7-13(19-14(17)18-10)20-8-11-5-6-12(9-20)21(11)15(22)23-16(2,3)4/h7,11-12H,5-6,8-9H2,1-4H3/t11-,12+.
What are the key properties of tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 338.84 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 156777026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).