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

C15H16NO4- — CID 11894890

IUPAC(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3CC[C@H]2O3)c1
InChIInChI=1S/C15H17NO4/c1-8-3-2-4-9(7-8)16-14(17)12-10-5-6-11(20-10)13(12)15(18)19/h2-4,7,10-13H,5-6H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13+/m1/s1
InChIKeyMOSVDPXILZDQLQ-XQHKEYJVSA-M
MW274.30 g/mol
LogP0.48
Rot. Bonds3

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

(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11894890) has the molecular formula C15H16NO4- and a molecular weight of 274.30 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11894890
Molecular FormulaC15H16NO4-
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3CC[C@H]2O3)c1
InChIInChI=1S/C15H17NO4/c1-8-3-2-4-9(7-8)16-14(17)12-10-5-6-11(20-10)13(12)15(18)19/h2-4,7,10-13H,5-6H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13+/m1/s1
InChIKeyMOSVDPXILZDQLQ-XQHKEYJVSA-M
XLogP0.48
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S,2R,3R,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894891
(1R,2R,3R,4S)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 2166755
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18557979
(1R,2R,3S,4S)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555574
(tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 16687607
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11896543
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679
(1R,2S,3S,4R)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124535972
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18390515
(4Z)-N-(3-methylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5285511
(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6359767

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 11894890) is (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is Cc1cccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3CC[C@H]2O3)c1.
What is the InChIKey of (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MOSVDPXILZDQLQ-XQHKEYJVSA-M. The full InChI is InChI=1S/C15H17NO4/c1-8-3-2-4-9(7-8)16-14(17)12-10-5-6-11(20-10)13(12)15(18)19/h2-4,7,10-13H,5-6H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 274.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11894890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).