(3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H19ClFNO3 — CID 120682664

IUPAC(3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CC1c1c(F)cccc1Cl)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H19ClFNO3/c19-13-4-1-5-14(20)15(13)11-7-12(11)16(22)21-8-10-3-2-6-18(10,9-21)17(23)24/h1,4-5,10-12H,2-3,6-9H2,(H,23,24)/t10-,11?,12?,18+/m0/s1
InChIKeyHUQHELIBOYORRN-YNBRJMTKSA-N
MW351.81 g/mol
LogP3.30
Rot. Bonds3

About (3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682664) has the molecular formula C18H19ClFNO3 and a molecular weight of 351.81 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682664
Molecular FormulaC18H19ClFNO3
Molecular Weight351.81 g/mol
Exact Mass351.10
IUPAC Name(3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CC1c1c(F)cccc1Cl)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H19ClFNO3/c19-13-4-1-5-14(20)15(13)11-7-12(11)16(22)21-8-10-3-2-6-18(10,9-21)17(23)24/h1,4-5,10-12H,2-3,6-9H2,(H,23,24)/t10-,11?,12?,18+/m0/s1
InChIKeyHUQHELIBOYORRN-YNBRJMTKSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682063
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 120814129
2-(2-chloro-6-fluorophenyl)cyclopropane-1-carboxylic acid
CID 43810289
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638871
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone
CID 120803863
(3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682210
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone
CID 119596306
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651721
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695295
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546451

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682664) is (3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(C1CC1c1c(F)cccc1Cl)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is HUQHELIBOYORRN-YNBRJMTKSA-N. The full InChI is InChI=1S/C18H19ClFNO3/c19-13-4-1-5-14(20)15(13)11-7-12(11)16(22)21-8-10-3-2-6-18(10,9-21)17(23)24/h1,4-5,10-12H,2-3,6-9H2,(H,23,24)/t10-,11?,12?,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 351.81 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).