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

C18H22FNO3 — CID 120683859

IUPAC(3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccc(F)c1
InChIInChI=1S/C18H22FNO3/c1-12(13-4-2-6-15(19)9-13)8-16(21)20-10-14-5-3-7-18(14,11-20)17(22)23/h2,4,6,9,12,14H,3,5,7-8,10-11H2,1H3,(H,22,23)/t12?,14-,18+/m0/s1
InChIKeyIIWFQZRQWZIINW-AHLLLDNBSA-N
MW319.38 g/mol
LogP3.03
Rot. Bonds4

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

(3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683859) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683859
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name(3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccc(F)c1
InChIInChI=1S/C18H22FNO3/c1-12(13-4-2-6-15(19)9-13)8-16(21)20-10-14-5-3-7-18(14,11-20)17(22)23/h2,4,6,9,12,14H,3,5,7-8,10-11H2,1H3,(H,22,23)/t12?,14-,18+/m0/s1
InChIKeyIIWFQZRQWZIINW-AHLLLDNBSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683588
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
(3aS,6aR)-2-[2-(3-methylbutanoylamino)-2-phenylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682711
(3aS,6aR)-2-[2-(2,5-dimethylphenyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683723
(3aS,6aR)-2-[3-(3-methylphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682246
(3aS,6aR)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683913
(3aS,6aR)-2-[2-(3-methylphenoxy)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683781
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765
(2S)-1-[3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119365695
(2R)-1-[(3S)-3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688312
3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649913
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683859) is (3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccc(F)c1.
What is the InChIKey of (3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is IIWFQZRQWZIINW-AHLLLDNBSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-12(13-4-2-6-15(19)9-13)8-16(21)20-10-14-5-3-7-18(14,11-20)17(22)23/h2,4,6,9,12,14H,3,5,7-8,10-11H2,1H3,(H,22,23)/t12?,14-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).