(3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C19H20N2O4 — CID 129469420

IUPAC(3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1nc(-c2ccccc2)oc1C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C19H20N2O4/c1-11-16(25-17(20-11)12-6-3-2-4-7-12)18(22)21-10-13-8-5-9-14(13)15(21)19(23)24/h2-4,6-7,13-15H,5,8-10H2,1H3,(H,23,24)/t13-,14-,15-/m0/s1
InChIKeyYOUQUNBKOKFPID-KKUMJFAQSA-N
MW340.38 g/mol
LogP2.98
Rot. Bonds3

About (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 129469420) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID129469420
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1nc(-c2ccccc2)oc1C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C19H20N2O4/c1-11-16(25-17(20-11)12-6-3-2-4-7-12)18(22)21-10-13-8-5-9-14(13)15(21)19(23)24/h2-4,6-7,13-15H,5,8-10H2,1H3,(H,23,24)/t13-,14-,15-/m0/s1
InChIKeyYOUQUNBKOKFPID-KKUMJFAQSA-N
XLogP2.98
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-[(2-Aminophenyl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino]acetic acid
CID 44571126
US9951056, Example 43
CID 117977358
1-[[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 5308877
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)methyl-methylamino]-4-methylpentanoic acid
CID 177380551
1-{[5-Methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-3-piperidinecarboxylic acid
CID 20967138
(2S,3S,6R)-2,6-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 132369662
([(4-Methyl-2-phenyl-1,3-oxazol-5-yl)carbonyl]{[5-(2-fluorophenyl)-2-furyl]methyl}amino)acetic acid
CID 59160794
1-[2-(4-Fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-methylpropan-2-ol
CID 140307439
2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid
CID 143649877
methyl 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-L-prolinate
CID 25461101
[(2S)-1-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 29210928
(3S*,4S*)-4-cyclopropyl-1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
CID 70715072

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 129469420) is (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is Cc1nc(-c2ccccc2)oc1C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O.
What is the InChIKey of (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is YOUQUNBKOKFPID-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-11-16(25-17(20-11)12-6-3-2-4-7-12)18(22)21-10-13-8-5-9-14(13)15(21)19(23)24/h2-4,6-7,13-15H,5,8-10H2,1H3,(H,23,24)/t13-,14-,15-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 129469420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).