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

C15H17NO4 — CID 11896564

IUPAC(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C15H17NO4/c1-8-4-2-3-5-9(8)16-14(17)12-10-6-7-11(20-10)13(12)15(18)19/h2-5,10-13H,6-7H2,1H3,(H,16,17)(H,18,19)/t10-,11+,12+,13+/m1/s1
InChIKeySTNGDXRUDBYFGE-VOAKCMCISA-N
MW275.30 g/mol
LogP1.81
Rot. Bonds3

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

(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11896564) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11896564
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C15H17NO4/c1-8-4-2-3-5-9(8)16-14(17)12-10-6-7-11(20-10)13(12)15(18)19/h2-5,10-13H,6-7H2,1H3,(H,16,17)(H,18,19)/t10-,11+,12+,13+/m1/s1
InChIKeySTNGDXRUDBYFGE-VOAKCMCISA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3R,4R)-3-[(2-methylphenyl)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-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922561
(1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 129374885
(1R,2S,3R,4R)-3-[(4-bromo-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124604306
(1S,2R,3R,4S)-3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98212966
(1R,2S,3R,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124604304
(1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 129434492
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2755015
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557980
(1S,2R,3R,4S)-3-[(2-fluoro-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210793

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 11896564) is (1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is STNGDXRUDBYFGE-VOAKCMCISA-N. The full InChI is InChI=1S/C15H17NO4/c1-8-4-2-3-5-9(8)16-14(17)12-10-6-7-11(20-10)13(12)15(18)19/h2-5,10-13H,6-7H2,1H3,(H,16,17)(H,18,19)/t10-,11+,12+,13+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11896564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).