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

C12H13NO4 — CID 6543272

IUPAC(1S,5S,6S,7R)-3-cyclopropyl-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=C[C@]3(CN(C4CC4)C(=O)[C@@H]13)O2
InChIInChI=1S/C12H13NO4/c14-10-9-8(11(15)16)7-3-4-12(9,17-7)5-13(10)6-1-2-6/h3-4,6-9H,1-2,5H2,(H,15,16)/t7-,8-,9-,12-/m1/s1
InChIKeySLJAGZPZSUTGAR-MFYTUXHUSA-N
MW235.24 g/mol
LogP0.02
Rot. Bonds2

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

(1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 6543272) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID6543272
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(1S,5S,6S,7R)-3-cyclopropyl-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=C[C@]3(CN(C4CC4)C(=O)[C@@H]13)O2
InChIInChI=1S/C12H13NO4/c14-10-9-8(11(15)16)7-3-4-12(9,17-7)5-13(10)6-1-2-6/h3-4,6-9H,1-2,5H2,(H,15,16)/t7-,8-,9-,12-/m1/s1
InChIKeySLJAGZPZSUTGAR-MFYTUXHUSA-N
XLogP0.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.02
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

(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,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 705742
(1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18555937
(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
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
methyl 3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154639
3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 43831578
(1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23309337
(1S,5R,6R,7S)-3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309720
3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3151652
(1S,5S,6R,7R)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888435

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (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) is (1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,5S,6S,7R)-3-cyclopropyl-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=C[C@]3(CN(C4CC4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is SLJAGZPZSUTGAR-MFYTUXHUSA-N. The full InChI is InChI=1S/C12H13NO4/c14-10-9-8(11(15)16)7-3-4-12(9,17-7)5-13(10)6-1-2-6/h3-4,6-9H,1-2,5H2,(H,15,16)/t7-,8-,9-,12-/m1/s1.
What are the key properties of (1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 6543272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).