(3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid

C15H15NO6 — CID 127040133

IUPAC(3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
SMILESCOc1ccc(C2=NO[C@H]3[C@@H]2[C@@H](C(=O)O)C[C@H]3C(=O)O)cc1
InChIInChI=1S/C15H15NO6/c1-21-8-4-2-7(3-5-8)12-11-9(14(17)18)6-10(15(19)20)13(11)22-16-12/h2-5,9-11,13H,6H2,1H3,(H,17,18)(H,19,20)/t9-,10+,11+,13+/m0/s1
InChIKeyIYSNJTQFKSCYDD-SBFPOUOMSA-N
MW305.29 g/mol
LogP1.22
Rot. Bonds4

About (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid

(3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid (PubChem CID 127040133) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
PubChem CID127040133
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name(3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
SMILESCOc1ccc(C2=NO[C@H]3[C@@H]2[C@@H](C(=O)O)C[C@H]3C(=O)O)cc1
InChIInChI=1S/C15H15NO6/c1-21-8-4-2-7(3-5-8)12-11-9(14(17)18)6-10(15(19)20)13(11)22-16-12/h2-5,9-11,13H,6H2,1H3,(H,17,18)(H,19,20)/t9-,10+,11+,13+/m0/s1
InChIKeyIYSNJTQFKSCYDD-SBFPOUOMSA-N
XLogP1.22
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid with MolForge

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Related Compounds

[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 51666111
(1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51666082
(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 1096397
(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988226
(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988225
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852
(1S,2R,6R,7S,8R,12S)-5,10-bis(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 16680113
(1S,2R,6S,7S,8S,12S)-10-(2,6-dimethylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898709
methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate
CID 101103593
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
(1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
CID 98394538
(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
CID 98044303

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
The IUPAC name of (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid (CID 127040133) is (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid.
What is the SMILES notation for (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
The canonical SMILES for (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid is COc1ccc(C2=NO[C@H]3[C@@H]2[C@@H](C(=O)O)C[C@H]3C(=O)O)cc1.
What is the InChIKey of (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
The InChIKey is IYSNJTQFKSCYDD-SBFPOUOMSA-N. The full InChI is InChI=1S/C15H15NO6/c1-21-8-4-2-7(3-5-8)12-11-9(14(17)18)6-10(15(19)20)13(11)22-16-12/h2-5,9-11,13H,6H2,1H3,(H,17,18)(H,19,20)/t9-,10+,11+,13+/m0/s1.
What are the key properties of (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid?
(3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid has a molecular weight of 305.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid is sourced from PubChem (CID 127040133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).