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

C20H28N2O3 — CID 120680166

IUPAC(3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCN(CC)C(=O)C(c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H28N2O3/c1-3-21(4-2)18(23)17(15-9-6-5-7-10-15)22-13-16-11-8-12-20(16,14-22)19(24)25/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,24,25)/t16-,17?,20+/m0/s1
InChIKeyOMVOZFPAOZDXCH-YKBQRGLWSA-N
MW344.46 g/mol
LogP2.78
Rot. Bonds6

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

(3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680166) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680166
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCN(CC)C(=O)C(c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H28N2O3/c1-3-21(4-2)18(23)17(15-9-6-5-7-10-15)22-13-16-11-8-12-20(16,14-22)19(24)25/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,24,25)/t16-,17?,20+/m0/s1
InChIKeyOMVOZFPAOZDXCH-YKBQRGLWSA-N
XLogP2.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681116
(3aS,6aR)-2-(1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680201
(3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681342
(3aS,6aR)-2-[1-oxo-1-(1-phenylbutylamino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680019
N,N-diethyl-2-phenyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 55469592
(3aS,6aR)-2-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681067
(3aS,6aR)-2-[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680373
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 120759673
(3aS,6aR)-2-[1-(3,4-difluorophenyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680153
(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680915
(3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681324
(3aS,6aR)-2-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680085

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680166) is (3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCN(CC)C(=O)C(c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is OMVOZFPAOZDXCH-YKBQRGLWSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-21(4-2)18(23)17(15-9-6-5-7-10-15)22-13-16-11-8-12-20(16,14-22)19(24)25/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3,(H,24,25)/t16-,17?,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).