(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C15H19NO4 — CID 705742

IUPAC(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C(=O)N(C3CCCCC3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C15H19NO4/c17-13-12-11(14(18)19)10-6-7-15(12,20-10)8-16(13)9-4-2-1-3-5-9/h6-7,9-12H,1-5,8H2,(H,18,19)/t10-,11+,12+,15-/m1/s1
InChIKeySDOCVRCDRWCALS-OXJKWZBOSA-N
MW277.32 g/mol
LogP1.19
Rot. Bonds2

About (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 705742) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID705742
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C(=O)N(C3CCCCC3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C15H19NO4/c17-13-12-11(14(18)19)10-6-7-15(12,20-10)8-16(13)9-4-2-1-3-5-9/h6-7,9-12H,1-5,8H2,(H,18,19)/t10-,11+,12+,15-/m1/s1
InChIKeySDOCVRCDRWCALS-OXJKWZBOSA-N
XLogP1.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

(1R,5R,6R,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124774981
(1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6543272
(1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18555937
methyl 3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154639
methyl (1R,5S,6R,7R)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99720338
ethyl (1S,5R,6S,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 51422139
benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18555900
(1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98366257
(1R,5R,6S,7R)-3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124604323
2-methylpropyl (5S,7R)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810251
3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 43831578
(1R,5R,6S,7S)-3-cyclohexyl-6-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133117026

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 705742) is (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)[C@@H]1[C@H]2C(=O)N(C3CCCCC3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is SDOCVRCDRWCALS-OXJKWZBOSA-N. The full InChI is InChI=1S/C15H19NO4/c17-13-12-11(14(18)19)10-6-7-15(12,20-10)8-16(13)9-4-2-1-3-5-9/h6-7,9-12H,1-5,8H2,(H,18,19)/t10-,11+,12+,15-/m1/s1.
What are the key properties of (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 705742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).