(1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid

C8H11NO3 — CID 98908289

IUPAC(1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2CNC(=O)[C@H]1C2
InChIInChI=1S/C8H11NO3/c10-7-5-1-4(3-9-7)2-6(5)8(11)12/h4-6H,1-3H2,(H,9,10)(H,11,12)/t4-,5+,6+/m1/s1
InChIKeyCJBHWKSVYZAETO-SRQIZXRXSA-N
MW169.18 g/mol
LogP-0.16
Rot. Bonds1

About (1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid

(1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 98908289) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID98908289
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2CNC(=O)[C@H]1C2
InChIInChI=1S/C8H11NO3/c10-7-5-1-4(3-9-7)2-6(5)8(11)12/h4-6H,1-3H2,(H,9,10)(H,11,12)/t4-,5+,6+/m1/s1
InChIKeyCJBHWKSVYZAETO-SRQIZXRXSA-N
XLogP-0.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-azabicyclo[3.1.1]heptan-2-one
CID 73425066
(3R,4R)-4-amino-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 171921039
2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 122715526
(3S,4S)-4-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 131851987
4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
CID 121340104
4-cyclopentyl-5-oxopyrrolidine-3-carboxylic acid
CID 70336587
4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid
CID 177248674
(1R,5S)-3-azabicyclo[3.2.1]octan-2-one
CID 14813870
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850
2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid
CID 103343577

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of (1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid (CID 98908289) is (1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for (1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid is O=C(O)[C@H]1C[C@@H]2CNC(=O)[C@H]1C2.
What is the InChIKey of (1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is CJBHWKSVYZAETO-SRQIZXRXSA-N. The full InChI is InChI=1S/C8H11NO3/c10-7-5-1-4(3-9-7)2-6(5)8(11)12/h4-6H,1-3H2,(H,9,10)(H,11,12)/t4-,5+,6+/m1/s1.
What are the key properties of (1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
(1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 98908289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).