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

C16H20ClFN2O3 — CID 120679975

IUPAC(3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.NC(=O)C(c1ccc(F)cc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H19FN2O3.ClH/c17-12-5-3-10(4-6-12)13(14(18)20)19-8-11-2-1-7-16(11,9-19)15(21)22;/h3-6,11,13H,1-2,7-9H2,(H2,18,20)(H,21,22);1H/t11-,13?,16+;/m0./s1
InChIKeyNCJUTRBMAMMBJL-ISEAFMTOSA-N
MW342.80 g/mol
LogP1.96
Rot. Bonds4

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

(3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120679975) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120679975
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name(3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.NC(=O)C(c1ccc(F)cc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H19FN2O3.ClH/c17-12-5-3-10(4-6-12)13(14(18)20)19-8-11-2-1-7-16(11,9-19)15(21)22;/h3-6,11,13H,1-2,7-9H2,(H2,18,20)(H,21,22);1H/t11-,13?,16+;/m0./s1
InChIKeyNCJUTRBMAMMBJL-ISEAFMTOSA-N
XLogP1.96
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride 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-(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-(3,4-difluorophenyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680153
(3aS,6aR)-2-(1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680201
(3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680166
(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
2-(4-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82114619
(3aS,6aR)-2-[1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680055
(3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679415
(3aS,6aR)-2-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679937
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 120772793
(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-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120679975) is (3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is Cl.NC(=O)C(c1ccc(F)cc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is NCJUTRBMAMMBJL-ISEAFMTOSA-N. The full InChI is InChI=1S/C16H19FN2O3.ClH/c17-12-5-3-10(4-6-12)13(14(18)20)19-8-11-2-1-7-16(11,9-19)15(21)22;/h3-6,11,13H,1-2,7-9H2,(H2,18,20)(H,21,22);1H/t11-,13?,16+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 342.80 g/mol, XLogP of 1.96, 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-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120679975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).