(1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H16ClNO4 — CID 129434492

IUPAC(1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(Cl)c1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H16ClNO4/c1-7-3-2-4-8(16)13(7)17-14(18)11-9-5-6-10(21-9)12(11)15(19)20/h2-4,9-12H,5-6H2,1H3,(H,17,18)(H,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyYKWBUNPJCHZUBK-DDHJBXDOSA-N
MW309.75 g/mol
LogP2.47
Rot. Bonds3

About (1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 129434492) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID129434492
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name(1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(Cl)c1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H16ClNO4/c1-7-3-2-4-8(16)13(7)17-14(18)11-9-5-6-10(21-9)12(11)15(19)20/h2-4,9-12H,5-6H2,1H3,(H,17,18)(H,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyYKWBUNPJCHZUBK-DDHJBXDOSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11896564
(1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52945541
(1R,2S,3R,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124604304
2-[(2-chloro-6-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 66252015
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557980
cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114092541
(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
N-(2,6-dimethylphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152337
(2R)-N-(2-chloro-6-methylphenyl)pyrrolidine-2-carboxamide
CID 104901241
(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6359767
3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379153

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 129434492) is (1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cccc(Cl)c1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YKWBUNPJCHZUBK-DDHJBXDOSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-7-3-2-4-8(16)13(7)17-14(18)11-9-5-6-10(21-9)12(11)15(19)20/h2-4,9-12H,5-6H2,1H3,(H,17,18)(H,19,20)/t9-,10-,11-,12-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 129434492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).