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

C15H14ClNO4 — CID 11881855

IUPAC(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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)/t10-,11+,12-,13+/m1/s1
InChIKeyQGKIVHLGDKAKBZ-XQHKEYJVSA-N
MW307.73 g/mol
LogP1.61
Rot. Bonds4

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

(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11881855) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11881855
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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)/t10-,11+,12-,13+/m1/s1
InChIKeyQGKIVHLGDKAKBZ-XQHKEYJVSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11881854
(1S,2R,3S,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869079
(1S,2R,3R,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869081
(1R,2R,3R,4S)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1294276
5-[(4-chlorophenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102687496
(1R,2R,3R,4R)-3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719624
(1R,2R,3R,4S)-3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390280
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11871097
(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720723
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
(1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11900848

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-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11881855) is (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid 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-carboxylic acid?
The InChIKey is QGKIVHLGDKAKBZ-XQHKEYJVSA-N. 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)/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-carboxylic acid?
(1S,2R,3S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 307.73 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-carboxylic acid is sourced from PubChem (CID 11881855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).