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

C14H21F2NO3 — CID 71010385

IUPAC(3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)CC(=O)N1C[C@H]2[C@H](CCC2(F)F)C1C(=O)O
InChIInChI=1S/C14H21F2NO3/c1-13(2,3)6-10(18)17-7-9-8(11(17)12(19)20)4-5-14(9,15)16/h8-9,11H,4-7H2,1-3H3,(H,19,20)/t8-,9-,11?/m0/s1
InChIKeySXXCHONAOQGMPX-HBEAOTSJSA-N
MW289.32 g/mol
LogP2.38
Rot. Bonds2

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

(3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 71010385) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is (3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID71010385
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Name(3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)CC(=O)N1C[C@H]2[C@H](CCC2(F)F)C1C(=O)O
InChIInChI=1S/C14H21F2NO3/c1-13(2,3)6-10(18)17-7-9-8(11(17)12(19)20)4-5-14(9,15)16/h8-9,11H,4-7H2,1-3H3,(H,19,20)/t8-,9-,11?/m0/s1
InChIKeySXXCHONAOQGMPX-HBEAOTSJSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (CID 71010385) is (3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is CC(C)(C)CC(=O)N1C[C@H]2[C@H](CCC2(F)F)C1C(=O)O.
What is the InChIKey of (3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is SXXCHONAOQGMPX-HBEAOTSJSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-13(2,3)6-10(18)17-7-9-8(11(17)12(19)20)4-5-14(9,15)16/h8-9,11H,4-7H2,1-3H3,(H,19,20)/t8-,9-,11?/m0/s1.
What are the key properties of (3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
(3aS,6aR)-2-(3,3-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 2.38, 2 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-dimethylbutanoyl)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 71010385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).