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

C18H20ClNO3 — CID 120682063

IUPAC(3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CC1c1cccc(Cl)c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H20ClNO3/c19-13-5-1-3-11(7-13)14-8-15(14)16(21)20-9-12-4-2-6-18(12,10-20)17(22)23/h1,3,5,7,12,14-15H,2,4,6,8-10H2,(H,22,23)/t12-,14?,15?,18+/m0/s1
InChIKeyQHPRWPYUVZWAMK-GJVKMHQDSA-N
MW333.81 g/mol
LogP3.16
Rot. Bonds3

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

(3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682063) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682063
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name(3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CC1c1cccc(Cl)c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H20ClNO3/c19-13-5-1-3-11(7-13)14-8-15(14)16(21)20-9-12-4-2-6-18(12,10-20)17(22)23/h1,3,5,7,12,14-15H,2,4,6,8-10H2,(H,22,23)/t12-,14?,15?,18+/m0/s1
InChIKeyQHPRWPYUVZWAMK-GJVKMHQDSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682664
(3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627547
(4-aminopiperidin-1-yl)-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 119374366
(3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091793
[2-(3-chlorophenyl)cyclopropyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119489930
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683655
(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005442
[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 98767571
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 120806411
[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 52910524
[4-(aminomethyl)piperidin-1-yl]-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 119423325

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682063) is (3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(C1CC1c1cccc(Cl)c1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is QHPRWPYUVZWAMK-GJVKMHQDSA-N. The full InChI is InChI=1S/C18H20ClNO3/c19-13-5-1-3-11(7-13)14-8-15(14)16(21)20-9-12-4-2-6-18(12,10-20)17(22)23/h1,3,5,7,12,14-15H,2,4,6,8-10H2,(H,22,23)/t12-,14?,15?,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 333.81 g/mol, XLogP of 3.16, 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-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).