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

C14H14NO5- — CID 11896543

IUPAC(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(O)cc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H15NO5/c16-8-3-1-7(2-4-8)15-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-4,9-12,16H,5-6H2,(H,15,17)(H,18,19)/p-1/t9-,10+,11+,12+/m1/s1
InChIKeyNDSSZJRKPDTQGR-RHYQMDGZSA-M
MW276.27 g/mol
LogP-0.13
Rot. Bonds3

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

(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11896543) has the molecular formula C14H14NO5- and a molecular weight of 276.27 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11896543
Molecular FormulaC14H14NO5-
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(O)cc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H15NO5/c16-8-3-1-7(2-4-8)15-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-4,9-12,16H,5-6H2,(H,15,17)(H,18,19)/p-1/t9-,10+,11+,12+/m1/s1
InChIKeyNDSSZJRKPDTQGR-RHYQMDGZSA-M
XLogP-0.13
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18390515
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18557979
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11869095
(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894890
(1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 2166755
(1S,2R,3R,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894891
(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 11896543) is (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(O)cc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NDSSZJRKPDTQGR-RHYQMDGZSA-M. The full InChI is InChI=1S/C14H15NO5/c16-8-3-1-7(2-4-8)15-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-4,9-12,16H,5-6H2,(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]heptane-2-carboxylate?
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 276.27 g/mol, XLogP of -0.13, 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]heptane-2-carboxylate is sourced from PubChem (CID 11896543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).