(1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid

C16H24N2O3 — CID 104962540

IUPAC(1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCN1C2CCC1CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)CC2
InChIInChI=1S/C16H24N2O3/c1-17-11-6-7-12(17)10-18(9-8-11)15(19)13-4-2-3-5-14(13)16(20)21/h2-3,11-14H,4-10H2,1H3,(H,20,21)/t11?,12?,13-,14+/m1/s1
InChIKeyCKVUYIHVGBKERV-PQAZSJQKSA-N
MW292.38 g/mol
LogP1.35
Rot. Bonds2

About (1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962540) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962540
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCN1C2CCC1CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)CC2
InChIInChI=1S/C16H24N2O3/c1-17-11-6-7-12(17)10-18(9-8-11)15(19)13-4-2-3-5-14(13)16(20)21/h2-3,11-14H,4-10H2,1H3,(H,20,21)/t11?,12?,13-,14+/m1/s1
InChIKeyCKVUYIHVGBKERV-PQAZSJQKSA-N
XLogP1.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 62068915
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-methylpyrrolidin-3-yl)methanone
CID 79384116
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(4-methylpyrrolidin-3-yl)methanone
CID 79170250
(1R,6R)-6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124721960
(4-methylcyclohexyl)-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 95933340
(2-amino-5-methylcyclohexyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79170649
(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
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
7-azabicyclo[2.2.1]heptan-2-yl-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79170538
(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 104962511
[(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 129422315
(1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 104962457

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 104962540) is (1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid is CN1C2CCC1CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)CC2.
What is the InChIKey of (1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CKVUYIHVGBKERV-PQAZSJQKSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-17-11-6-7-12(17)10-18(9-8-11)15(19)13-4-2-3-5-14(13)16(20)21/h2-3,11-14H,4-10H2,1H3,(H,20,21)/t11?,12?,13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).