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

C14H12NO5- — CID 11869095

IUPAC(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(O)cc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H13NO5/c16-8-3-1-7(2-4-8)15-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12,16H,(H,15,17)(H,18,19)/p-1/t9-,10+,11+,12+/m1/s1
InChIKeyPLPBLVNPQQLOAN-RHYQMDGZSA-M
MW274.25 g/mol
LogP-0.35
Rot. Bonds3

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

(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11869095) has the molecular formula C14H12NO5- and a molecular weight of 274.25 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11869095
Molecular FormulaC14H12NO5-
Molecular Weight274.25 g/mol
Exact Mass274.07
IUPAC Name(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(O)cc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H13NO5/c16-8-3-1-7(2-4-8)15-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12,16H,(H,15,17)(H,18,19)/p-1/t9-,10+,11+,12+/m1/s1
InChIKeyPLPBLVNPQQLOAN-RHYQMDGZSA-M
XLogP-0.35
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100806182
(1R,2R,3S,4S)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389984
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962
(1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11903133
(1R,2R,3S,4S)-3-[(4-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390539
(1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11879385
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11896543
(1R,2R,3S,4S)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555574
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785
(1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389981
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11869095) is (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(O)cc2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PLPBLVNPQQLOAN-RHYQMDGZSA-M. The full InChI is InChI=1S/C14H13NO5/c16-8-3-1-7(2-4-8)15-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12,16H,(H,15,17)(H,18,19)/p-1/t9-,10+,11+,12+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 274.25 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11869095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).