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

C14H19F3N2O4 — CID 168917488

IUPAC(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C14H19F3N2O4/c1-2-9(18-13(23)14(15,16)17)11(20)19-6-7-4-3-5-8(7)10(19)12(21)22/h7-10H,2-6H2,1H3,(H,18,23)(H,21,22)/t7-,8-,9-,10-/m0/s1
InChIKeyWPLKVTAFHYLHIQ-XKNYDFJKSA-N
MW336.31 g/mol
LogP1.16
Rot. Bonds4

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

(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 168917488) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID168917488
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C14H19F3N2O4/c1-2-9(18-13(23)14(15,16)17)11(20)19-6-7-4-3-5-8(7)10(19)12(21)22/h7-10H,2-6H2,1H3,(H,18,23)(H,21,22)/t7-,8-,9-,10-/m0/s1
InChIKeyWPLKVTAFHYLHIQ-XKNYDFJKSA-N
XLogP1.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 168917488) is (3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC[C@H](NC(=O)C(F)(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-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is WPLKVTAFHYLHIQ-XKNYDFJKSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-2-9(18-13(23)14(15,16)17)11(20)19-6-7-4-3-5-8(7)10(19)12(21)22/h7-10H,2-6H2,1H3,(H,18,23)(H,21,22)/t7-,8-,9-,10-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 336.31 g/mol, XLogP of 1.16, 4 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-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 168917488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).