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

C15H13ClNO4- — CID 11881854

IUPAC(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(Cl)cc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H14ClNO4/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-6,10-13H,7H2,(H,17,18)(H,19,20)/p-1/t10-,11+,12-,13+/m1/s1
InChIKeyQGKIVHLGDKAKBZ-XQHKEYJVSA-M
MW306.73 g/mol
LogP0.28
Rot. Bonds4

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

(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11881854) has the molecular formula C15H13ClNO4- and a molecular weight of 306.73 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11881854
Molecular FormulaC15H13ClNO4-
Molecular Weight306.73 g/mol
Exact Mass306.05
IUPAC Name(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(Cl)cc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H14ClNO4/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-6,10-13H,7H2,(H,17,18)(H,19,20)/p-1/t10-,11+,12-,13+/m1/s1
InChIKeyQGKIVHLGDKAKBZ-XQHKEYJVSA-M
XLogP0.28
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11881854) is (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(Cl)cc2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QGKIVHLGDKAKBZ-XQHKEYJVSA-M. The full InChI is InChI=1S/C15H14ClNO4/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-6,10-13H,7H2,(H,17,18)(H,19,20)/p-1/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 306.73 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11881854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).