(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H16N3O4- — CID 11870175

IUPAC(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCCCn2ccnc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H17N3O4/c18-13(16-4-1-6-17-7-5-15-8-17)11-9-2-3-10(21-9)12(11)14(19)20/h2-3,5,7-12H,1,4,6H2,(H,16,18)(H,19,20)/p-1/t9-,10+,11-,12+/m1/s1
InChIKeyTZCJKWYHHDLAQP-KXNHARMFSA-M
MW290.30 g/mol
LogP-1.29
Rot. Bonds6

About (1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11870175) has the molecular formula C14H16N3O4- and a molecular weight of 290.30 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11870175
Molecular FormulaC14H16N3O4-
Molecular Weight290.30 g/mol
Exact Mass290.11
IUPAC Name(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCCCn2ccnc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H17N3O4/c18-13(16-4-1-6-17-7-5-15-8-17)11-9-2-3-10(21-9)12(11)14(19)20/h2-3,5,7-12H,1,4,6H2,(H,16,18)(H,19,20)/p-1/t9-,10+,11-,12+/m1/s1
InChIKeyTZCJKWYHHDLAQP-KXNHARMFSA-M
XLogP-1.29
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124536386
(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716070
3-imidazol-1-ylpropylurea
CID 22179621
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
CID 7009162
5-(3-imidazol-1-ylpropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426639
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94182707
7-amino-N-(3-imidazol-1-ylpropyl)heptanamide
CID 28994147
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11870175) is (1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)NCCCn2ccnc2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is TZCJKWYHHDLAQP-KXNHARMFSA-M. The full InChI is InChI=1S/C14H17N3O4/c18-13(16-4-1-6-17-7-5-15-8-17)11-9-2-3-10(21-9)12(11)14(19)20/h2-3,5,7-12H,1,4,6H2,(H,16,18)(H,19,20)/p-1/t9-,10+,11-,12+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 290.30 g/mol, XLogP of -1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11870175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).