(1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C12H19NO3 — CID 176653719

IUPAC(1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)(C)[C@@]12CC[C@@H](CC(=O)C1)N2C(=O)O
InChIInChI=1S/C12H19NO3/c1-11(2,3)12-5-4-8(6-9(14)7-12)13(12)10(15)16/h8H,4-7H2,1-3H3,(H,15,16)/t8-,12+/m0/s1
InChIKeyMTHPUUOZXMZQSP-QPUJVOFHSA-N
MW225.29 g/mol
LogP2.28
Rot. Bonds

About (1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 176653719) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID176653719
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)(C)[C@@]12CC[C@@H](CC(=O)C1)N2C(=O)O
InChIInChI=1S/C12H19NO3/c1-11(2,3)12-5-4-8(6-9(14)7-12)13(12)10(15)16/h8H,4-7H2,1-3H3,(H,15,16)/t8-,12+/m0/s1
InChIKeyMTHPUUOZXMZQSP-QPUJVOFHSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047077
tert-butyl 1-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 142641725
tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171784277
3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 90119989
(1R,3S,5S)-1-tert-butyl-3-(cyanomethyl)-3-ethenyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 122657878
1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 134691706
1-tert-butyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70203947
1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride
CID 69154608
1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid
CID 123875589
(5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one
CID 135039954
1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174225723
1,2-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 151420408

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 176653719) is (1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(C)(C)[C@@]12CC[C@@H](CC(=O)C1)N2C(=O)O.
What is the InChIKey of (1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is MTHPUUOZXMZQSP-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)12-5-4-8(6-9(14)7-12)13(12)10(15)16/h8H,4-7H2,1-3H3,(H,15,16)/t8-,12+/m0/s1.
What are the key properties of (1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 176653719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).