(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C20H29ClN2O3 — CID 120680915

IUPAC(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCCCC(NC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccccc1.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-2-7-17(15-8-4-3-5-9-15)21-18(23)13-22-12-16-10-6-11-20(16,14-22)19(24)25;/h3-5,8-9,16-17H,2,6-7,10-14H2,1H3,(H,21,23)(H,24,25);1H/t16-,17?,20+;/m0./s1
InChIKeyPVFBSUFDFILSGY-SZULVDKLSA-N
MW380.92 g/mol
LogP3.25
Rot. Bonds7

About (3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120680915) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120680915
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCCCC(NC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccccc1.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-2-7-17(15-8-4-3-5-9-15)21-18(23)13-22-12-16-10-6-11-20(16,14-22)19(24)25;/h3-5,8-9,16-17H,2,6-7,10-14H2,1H3,(H,21,23)(H,24,25);1H/t16-,17?,20+;/m0./s1
InChIKeyPVFBSUFDFILSGY-SZULVDKLSA-N
XLogP3.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(3aS,6aR)-2-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680249
(3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680177
1-[2-oxo-2-(1-phenylbutylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 119904107
2-(4-aminopiperidin-1-yl)-N-(1-phenylbutyl)acetamide
CID 79322712
(3aS,6aR)-2-[2-(butylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680408
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
CID 110891594
(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-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682160
(3aS,6aR)-2-[2-(4-bromoanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680102
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
CID 86911679
2-(2,6-dimethylmorpholin-4-yl)-N-(1-phenylbutyl)acetamide
CID 86908311

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120680915) is (3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is CCCC(NC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccccc1.Cl.
What is the InChIKey of (3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is PVFBSUFDFILSGY-SZULVDKLSA-N. The full InChI is InChI=1S/C20H28N2O3.ClH/c1-2-7-17(15-8-4-3-5-9-15)21-18(23)13-22-12-16-10-6-11-20(16,14-22)19(24)25;/h3-5,8-9,16-17H,2,6-7,10-14H2,1H3,(H,21,23)(H,24,25);1H/t16-,17?,20+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 380.92 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120680915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).