(1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C16H18NO5- — CID 18557949

IUPAC(1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2
InChIInChI=1S/C16H19NO5/c1-8-3-4-10(21-2)9(7-8)17-15(18)13-11-5-6-12(22-11)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
InChIKeyCLIWOKSOYWCYRK-CRWXNKLISA-M
MW304.32 g/mol
LogP0.49
Rot. Bonds4

About (1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

(1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18557949) has the molecular formula C16H18NO5- and a molecular weight of 304.32 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18557949
Molecular FormulaC16H18NO5-
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name(1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2
InChIInChI=1S/C16H19NO5/c1-8-3-4-10(21-2)9(7-8)17-15(18)13-11-5-6-12(22-11)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
InChIKeyCLIWOKSOYWCYRK-CRWXNKLISA-M
XLogP0.49
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99726333
(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894890
(1S,2R,3R,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894891
1-N,3-N-bis(2-methoxy-5-methylphenyl)cyclohexane-1,3-dicarboxamide
CID 60594031
(1S,2R,3R,4S)-3-[(2-fluoro-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210793
3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379153
1-N-cyclopropyl-4-N-(2-methoxy-5-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109144779
2-amino-N-(2-methoxy-5-methylphenyl)cyclohexane-1-carboxamide
CID 64818120
(1R,2R,3R,4S)-3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557566
1-N-(2-methoxy-5-methylphenyl)-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144583
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11896543
N-(2-methoxy-5-methylphenyl)-2-nitroacetamide
CID 21322087

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 18557949) is (1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COc1ccc(C)cc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CLIWOKSOYWCYRK-CRWXNKLISA-M. The full InChI is InChI=1S/C16H19NO5/c1-8-3-4-10(21-2)9(7-8)17-15(18)13-11-5-6-12(22-11)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-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
(1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18557949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).