(1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H15NO6 — CID 129374885

IUPAC(1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)c1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H15NO6/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/h1-4,9-12H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t9-,10-,11-,12+/m1/s1
InChIKeyMNYVHCVBIOFJSG-KKOKHZNYSA-N
MW305.29 g/mol
LogP1.20
Rot. Bonds4

About (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 129374885) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID129374885
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name(1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)c1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H15NO6/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/h1-4,9-12H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t9-,10-,11-,12+/m1/s1
InChIKeyMNYVHCVBIOFJSG-KKOKHZNYSA-N
XLogP1.20
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99843955
(1R,2R,3S,4S)-3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557998
(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11896564
(1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922561
(1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98100559
(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 21014127
(1R,2S,3R,4R)-3-[(4-bromo-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124604306
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 129374885) is (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)c1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MNYVHCVBIOFJSG-KKOKHZNYSA-N. The full InChI is InChI=1S/C15H15NO6/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/h1-4,9-12H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t9-,10-,11-,12+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 305.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 129374885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).