(3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H21ClN2O3 — CID 120680378

IUPAC(3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3/c1-12-17(13-4-6-15(20)7-5-13)25-16(21-12)10-22-9-14-3-2-8-19(14,11-22)18(23)24/h4-7,14H,2-3,8-11H2,1H3,(H,23,24)/t14-,19+/m0/s1
InChIKeyHVRMISLAVONGGA-IFXJQAMLSA-N
MW360.84 g/mol
LogP3.99
Rot. Bonds4

About (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680378) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680378
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name(3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3/c1-12-17(13-4-6-15(20)7-5-13)25-16(21-12)10-22-9-14-3-2-8-19(14,11-22)18(23)24/h4-7,14H,2-3,8-11H2,1H3,(H,23,24)/t14-,19+/m0/s1
InChIKeyHVRMISLAVONGGA-IFXJQAMLSA-N
XLogP3.99
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
N-[(3R)-1-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]piperidin-3-yl]acetamide
CID 95975361
(3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679931
(3aS,6aR)-2-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679980
(3aS,6aR)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680489
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(3aS,6aR)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681511
(3aS,6aR)-2-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681172
(3aS,6aR)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680021
(3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683222
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680378) is (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1nc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)oc1-c1ccc(Cl)cc1.
What is the InChIKey of (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is HVRMISLAVONGGA-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-12-17(13-4-6-15(20)7-5-13)25-16(21-12)10-22-9-14-3-2-8-19(14,11-22)18(23)24/h4-7,14H,2-3,8-11H2,1H3,(H,23,24)/t14-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 360.84 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).