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

C20H19NO4 — CID 11922561

IUPAC(1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2-c2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H19NO4/c22-19(17-15-10-11-16(25-15)18(17)20(23)24)21-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9,15-18H,10-11H2,(H,21,22)(H,23,24)/t15-,16+,17+,18+/m1/s1
InChIKeyNQTDNWUTAQOLRT-OWSLCNJRSA-N
MW337.38 g/mol
LogP3.17
Rot. Bonds4

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

(1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11922561) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11922561
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2-c2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H19NO4/c22-19(17-15-10-11-16(25-15)18(17)20(23)24)21-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9,15-18H,10-11H2,(H,21,22)(H,23,24)/t15-,16+,17+,18+/m1/s1
InChIKeyNQTDNWUTAQOLRT-OWSLCNJRSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3R,4R)-3-[(2-phenylphenyl)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
(1R,2R,3S,4R)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 129374885
(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
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960
(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,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961
(1S,2R,3R,4S)-3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98212966

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 11922561) is (1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2-c2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NQTDNWUTAQOLRT-OWSLCNJRSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19(17-15-10-11-16(25-15)18(17)20(23)24)21-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9,15-18H,10-11H2,(H,21,22)(H,23,24)/t15-,16+,17+,18+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 3.17, 4 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-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11922561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).