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

C17H21NO4 — CID 52945541

IUPAC(1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C)c(NC(=O)C2C(C(=O)O)[C@@H]3CC[C@H]2O3)c(C)c1
InChIInChI=1S/C17H21NO4/c1-8-6-9(2)15(10(3)7-8)18-16(19)13-11-4-5-12(22-11)14(13)17(20)21/h6-7,11-14H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t11-,12+,13?,14?/m1/s1
InChIKeyHVJSJHOFRJRHNU-KBHBFKLGSA-N
MW303.36 g/mol
LogP2.43
Rot. Bonds3

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

(1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 52945541) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID52945541
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C)c(NC(=O)C2C(C(=O)O)[C@@H]3CC[C@H]2O3)c(C)c1
InChIInChI=1S/C17H21NO4/c1-8-6-9(2)15(10(3)7-8)18-16(19)13-11-4-5-12(22-11)14(13)17(20)21/h6-7,11-14H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t11-,12+,13?,14?/m1/s1
InChIKeyHVJSJHOFRJRHNU-KBHBFKLGSA-N
XLogP2.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557980
(1R,2S,3S,4R)-3-[(2-chloro-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 129434492
(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11896564
(1R,2S,3R,4R)-3-[(4-bromo-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124604306
(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298179
(1S,2R,3R,4S)-3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98212966
(1S,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140520
(1R,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557832
(1S,2R,3R,4S)-3-[(2-fluoro-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210793
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724510
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 52945541) is (1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(C)c(NC(=O)C2C(C(=O)O)[C@@H]3CC[C@H]2O3)c(C)c1.
What is the InChIKey of (1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HVJSJHOFRJRHNU-KBHBFKLGSA-N. The full InChI is InChI=1S/C17H21NO4/c1-8-6-9(2)15(10(3)7-8)18-16(19)13-11-4-5-12(22-11)14(13)17(20)21/h6-7,11-14H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t11-,12+,13?,14?/m1/s1.
What are the key properties of (1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 52945541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).