(1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid

C15H21NO4 — CID 104962444

IUPAC(1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C15H21NO4/c17-11-7-9-5-6-10(8-11)16(9)14(18)12-3-1-2-4-13(12)15(19)20/h1-2,9-13,17H,3-8H2,(H,19,20)/t9?,10?,11?,12-,13+/m1/s1
InChIKeyLUAKSOCJMTWEHW-BKZIUTAZSA-N
MW279.34 g/mol
LogP1.17
Rot. Bonds2

About (1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962444) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962444
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C15H21NO4/c17-11-7-9-5-6-10(8-11)16(9)14(18)12-3-1-2-4-13(12)15(19)20/h1-2,9-13,17H,3-8H2,(H,19,20)/t9?,10?,11?,12-,13+/m1/s1
InChIKeyLUAKSOCJMTWEHW-BKZIUTAZSA-N
XLogP1.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(2-amino-5-methylcyclohexyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 65455684
[(1S,2R)-2-aminocyclooctyl]-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 124739688
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
(1R,6R)-6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124721960
(1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 104962540
(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 141143444
6-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 103531258
6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 62068915
3-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032841
(1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 104962647
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[(2S)-oxolan-2-yl]methanone
CID 103873635

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 104962444) is (1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of (1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LUAKSOCJMTWEHW-BKZIUTAZSA-N. The full InChI is InChI=1S/C15H21NO4/c17-11-7-9-5-6-10(8-11)16(9)14(18)12-3-1-2-4-13(12)15(19)20/h1-2,9-13,17H,3-8H2,(H,19,20)/t9?,10?,11?,12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).