(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

C17H21ClFNO2 — CID 120679937

IUPAC(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
SMILESCl.O=C(O)[C@@]12CCC[C@H]1CN(C1CCc3ccc(F)cc31)C2
InChIInChI=1S/C17H20FNO2.ClH/c18-13-5-3-11-4-6-15(14(11)8-13)19-9-12-2-1-7-17(12,10-19)16(20)21;/h3,5,8,12,15H,1-2,4,6-7,9-10H2,(H,20,21);1H/t12-,15?,17+;/m0./s1
InChIKeyAXHZUWHXKRAFEH-JWPUIMGDSA-N
MW325.81 g/mol
LogP3.42
Rot. Bonds2

About (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

(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 (PubChem CID 120679937) has the molecular formula C17H21ClFNO2 and a molecular weight of 325.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID120679937
Molecular FormulaC17H21ClFNO2
Molecular Weight325.81 g/mol
Exact Mass325.12
IUPAC Name(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
SMILESCl.O=C(O)[C@@]12CCC[C@H]1CN(C1CCc3ccc(F)cc31)C2
InChIInChI=1S/C17H20FNO2.ClH/c18-13-5-3-11-4-6-15(14(11)8-13)19-9-12-2-1-7-17(12,10-19)16(20)21;/h3,5,8,12,15H,1-2,4,6-7,9-10H2,(H,20,21);1H/t12-,15?,17+;/m0./s1
InChIKeyAXHZUWHXKRAFEH-JWPUIMGDSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(3R)-1-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-3-carboxylic acid
CID 129469360
(3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008510
(3aS,6aR)-2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681148
(3aS,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321
(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-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679975
(3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680624
(3aS,6aR)-2-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015731
(3aS,6aR)-2-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002838
(3aS,6aR)-2-(2,6-dichloro-4-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070790
(3aS,6aR)-2-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063274
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.O=C(O)[C@@]12CCC[C@H]1CN(C1CCc3ccc(F)cc31)C2.
What is the InChIKey of (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?
The InChIKey is AXHZUWHXKRAFEH-JWPUIMGDSA-N. The full InChI is InChI=1S/C17H20FNO2.ClH/c18-13-5-3-11-4-6-15(14(11)8-13)19-9-12-2-1-7-17(12,10-19)16(20)21;/h3,5,8,12,15H,1-2,4,6-7,9-10H2,(H,20,21);1H/t12-,15?,17+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 325.81 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 120679937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).