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

C14H12NO4- — CID 18389962

IUPAC(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1ccccc1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H13NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h1-7,9-12H,(H,15,16)(H,17,18)/p-1/t9-,10+,11-,12-/m0/s1
InChIKeyJUSVTXVHDCYHIJ-USZNOCQGSA-M
MW258.25 g/mol
LogP-0.06
Rot. Bonds3

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

(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18389962) has the molecular formula C14H12NO4- and a molecular weight of 258.25 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18389962
Molecular FormulaC14H12NO4-
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1ccccc1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H13NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h1-7,9-12H,(H,15,16)(H,17,18)/p-1/t9-,10+,11-,12-/m0/s1
InChIKeyJUSVTXVHDCYHIJ-USZNOCQGSA-M
XLogP-0.06
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
(1R,2R,3S,4S)-3-[(4-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390539
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11869095
(1R,2S,3S,4R)-3-[(4-anilinophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124722388
(1R,2R,3S,4S)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555574
3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162110
(1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11903133
(1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11890795
(1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389981
(1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555003
(1R,2S,3S,4R)-3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717119

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18389962) is (1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Nc1ccccc1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JUSVTXVHDCYHIJ-USZNOCQGSA-M. The full InChI is InChI=1S/C14H13NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h1-7,9-12H,(H,15,16)(H,17,18)/p-1/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 258.25 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18389962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).