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

C15H11NO6-2 — CID 18389981

IUPAC(1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])c1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H13NO6/c17-13(16-8-4-2-1-3-7(8)14(18)19)11-9-5-6-10(22-9)12(11)15(20)21/h1-6,9-12H,(H,16,17)(H,18,19)(H,20,21)/p-2/t9-,10+,11-,12-/m0/s1
InChIKeyNXGUEDMIZJVNAG-USZNOCQGSA-L
MW301.25 g/mol
LogP-1.69
Rot. Bonds4

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

(1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18389981) has the molecular formula C15H11NO6-2 and a molecular weight of 301.25 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18389981
Molecular FormulaC15H11NO6-2
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name(1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])c1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H13NO6/c17-13(16-8-4-2-1-3-7(8)14(18)19)11-9-5-6-10(22-9)12(11)15(20)21/h1-6,9-12H,(H,16,17)(H,18,19)(H,20,21)/p-2/t9-,10+,11-,12-/m0/s1
InChIKeyNXGUEDMIZJVNAG-USZNOCQGSA-L
XLogP-1.69
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4S)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555003
(1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98100559
(1S,2R,3R,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11889995
(1S,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11860250
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11869095
(1S,2R,3R,4S)-3-[(2-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98296972
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869104
3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4205745
(1S,2R,3S,4R)-3-[(2-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902694
(1R,2R,3S,4S)-3-[(4-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390539
2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6940402

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18389981) is (1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])c1ccccc1NC(=O)[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-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NXGUEDMIZJVNAG-USZNOCQGSA-L. The full InChI is InChI=1S/C15H13NO6/c17-13(16-8-4-2-1-3-7(8)14(18)19)11-9-5-6-10(22-9)12(11)15(20)21/h1-6,9-12H,(H,16,17)(H,18,19)(H,20,21)/p-2/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 301.25 g/mol, XLogP of -1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(2-carboxylatophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18389981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).