(1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C15H16N3O4- — CID 11921127

IUPAC(1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(CCCn4ccnc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21)/p-1/t10-,11+,12-,15-/m1/s1
InChIKeyHNARYFHSHQGQAZ-NWJSVONSSA-M
MW302.31 g/mol
LogP-1.19
Rot. Bonds5

About (1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11921127) has the molecular formula C15H16N3O4- and a molecular weight of 302.31 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID11921127
Molecular FormulaC15H16N3O4-
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name(1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(CCCn4ccnc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21)/p-1/t10-,11+,12-,15-/m1/s1
InChIKeyHNARYFHSHQGQAZ-NWJSVONSSA-M
XLogP-1.19
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3238593
(3aR*,6S*)-2-(2-ethylbutyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 70761039
(3aR*,6S*)-2-(2,2-dimethylpropyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 70741578
2-(3-Imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 139219549
2-(3-(1H-imidazol-1-yl)propyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 4914576
(1S,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7066689
(1S,5R,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 8022819
(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11870175
(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11870176
(1S,2R,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11870177
(1S,2R,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11870178
(1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11921128

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11921127) is (1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(CCCn4ccnc4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is HNARYFHSHQGQAZ-NWJSVONSSA-M. The full InChI is InChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21)/p-1/t10-,11+,12-,15-/m1/s1.
What are the key properties of (1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 302.31 g/mol, XLogP of -1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11921127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).