(3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H24N2O3 — CID 120679971

IUPAC(3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(NC(=O)CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1C
InChIInChI=1S/C18H24N2O3/c1-12-5-6-15(8-13(12)2)19-16(21)10-20-9-14-4-3-7-18(14,11-20)17(22)23/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,19,21)(H,22,23)/t14-,18+/m0/s1
InChIKeyOYTSFEMYRLCEEL-KBXCAEBGSA-N
MW316.40 g/mol
LogP2.43
Rot. Bonds4

About (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679971) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679971
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(NC(=O)CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1C
InChIInChI=1S/C18H24N2O3/c1-12-5-6-15(8-13(12)2)19-16(21)10-20-9-14-4-3-7-18(14,11-20)17(22)23/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,19,21)(H,22,23)/t14-,18+/m0/s1
InChIKeyOYTSFEMYRLCEEL-KBXCAEBGSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681286
(3aS,6aR)-2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680239
(3aS,6aR)-2-[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681378
(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680930
(3aS,6aR)-2-[2-(4-bromoanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680102
(3aS,6aR)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680936
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681616
(3aS,6aR)-2-[2-oxo-2-(3-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681354
(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-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681387
(3aS,6aR)-2-[2-(butylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680408

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679971) is (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(NC(=O)CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1C.
What is the InChIKey of (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is OYTSFEMYRLCEEL-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-5-6-15(8-13(12)2)19-16(21)10-20-9-14-4-3-7-18(14,11-20)17(22)23/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,19,21)(H,22,23)/t14-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).