(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C16H18NO4- — CID 18557979

IUPAC(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)cc1C
InChIInChI=1S/C16H19NO4/c1-8-3-4-10(7-9(8)2)17-15(18)13-11-5-6-12(21-11)14(13)16(19)20/h3-4,7,11-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,12+,13-,14-/m0/s1
InChIKeyWMOZYZPOGVOBEI-CRWXNKLISA-M
MW288.32 g/mol
LogP0.79
Rot. Bonds3

About (1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18557979) has the molecular formula C16H18NO4- and a molecular weight of 288.32 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18557979
Molecular FormulaC16H18NO4-
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)cc1C
InChIInChI=1S/C16H19NO4/c1-8-3-4-10(7-9(8)2)17-15(18)13-11-5-6-12(21-11)14(13)16(19)20/h3-4,7,11-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,12+,13-,14-/m0/s1
InChIKeyWMOZYZPOGVOBEI-CRWXNKLISA-M
XLogP0.79
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
(1S,2R,3R,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894891
(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894890
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11896543
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18390515
(1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 2166755
(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
(1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18557949
(1R,2R,3R,4S)-3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557566
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960
(1R,2R,3S,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557756

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 18557979) is (1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)cc1C.
What is the InChIKey of (1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WMOZYZPOGVOBEI-CRWXNKLISA-M. The full InChI is InChI=1S/C16H19NO4/c1-8-3-4-10(7-9(8)2)17-15(18)13-11-5-6-12(21-11)14(13)16(19)20/h3-4,7,11-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,12+,13-,14-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18557979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).