(3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H24F2N2O4 — CID 169193671

IUPAC(3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)C(C)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C16H24F2N2O4/c1-8(2)11(19-15(24)16(3,17)18)13(21)20-7-9-5-4-6-10(9)12(20)14(22)23/h8-12H,4-7H2,1-3H3,(H,19,24)(H,22,23)/t9-,10-,11-,12-/m0/s1
InChIKeyNTGVYXKHXYNRBP-BJDJZHNGSA-N
MW346.37 g/mol
LogP1.49
Rot. Bonds5

About (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 169193671) has the molecular formula C16H24F2N2O4 and a molecular weight of 346.37 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID169193671
Molecular FormulaC16H24F2N2O4
Molecular Weight346.37 g/mol
Exact Mass346.17
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)C(C)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C16H24F2N2O4/c1-8(2)11(19-15(24)16(3,17)18)13(21)20-7-9-5-4-6-10(9)12(20)14(22)23/h8-12H,4-7H2,1-3H3,(H,19,24)(H,22,23)/t9-,10-,11-,12-/m0/s1
InChIKeyNTGVYXKHXYNRBP-BJDJZHNGSA-N
XLogP1.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 169193671) is (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(C)[C@H](NC(=O)C(C)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O.
What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is NTGVYXKHXYNRBP-BJDJZHNGSA-N. The full InChI is InChI=1S/C16H24F2N2O4/c1-8(2)11(19-15(24)16(3,17)18)13(21)20-7-9-5-4-6-10(9)12(20)14(22)23/h8-12H,4-7H2,1-3H3,(H,19,24)(H,22,23)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 346.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 169193671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).