(3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H31N3O4 — CID 122075292

IUPAC(3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCN(CC)CCOc1ccccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C21H31N3O4/c1-3-23(4-2)12-13-28-18-10-6-5-9-17(18)22-20(27)24-14-16-8-7-11-21(16,15-24)19(25)26/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H,22,27)(H,25,26)/t16-,21+/m0/s1
InChIKeyWQYPSYDFGPGOMX-HRAATJIYSA-N
MW389.50 g/mol
LogP3.13
Rot. Bonds8

About (3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122075292) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122075292
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCN(CC)CCOc1ccccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C21H31N3O4/c1-3-23(4-2)12-13-28-18-10-6-5-9-17(18)22-20(27)24-14-16-8-7-11-21(16,15-24)19(25)26/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H,22,27)(H,25,26)/t16-,21+/m0/s1
InChIKeyWQYPSYDFGPGOMX-HRAATJIYSA-N
XLogP3.13
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076626
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423
(3aS,6aR)-2-[[2-(oxolan-3-yloxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086739
(3aS,6aR)-2-[(2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075163
(3aS,6aR)-2-[[2-[cyclopentyl(methyl)amino]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086921
(3aS,6aR)-2-[(4-carbamoyl-2-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095144
(3aS,6aR)-2-[(3-methyl-1-phenylpyrazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089226
(3aS,6aR)-2-[(2-methoxy-5-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073804
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-[2-(diethylamino)ethoxy]phenyl]piperazine-1-carboxamide
CID 55698385
(3aS,6aR)-2-[[3-(2-methylsulfonylethoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078598

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122075292) is (3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCN(CC)CCOc1ccccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is WQYPSYDFGPGOMX-HRAATJIYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-3-23(4-2)12-13-28-18-10-6-5-9-17(18)22-20(27)24-14-16-8-7-11-21(16,15-24)19(25)26/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H,22,27)(H,25,26)/t16-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[2-[2-(diethylamino)ethoxy]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122075292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).