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

C16H21F3N2O4 — CID 169194055

IUPAC(3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c17-16(18,19)15(25)20-11(6-8-4-5-8)13(22)21-7-9-2-1-3-10(9)12(21)14(23)24/h8-12H,1-7H2,(H,20,25)(H,23,24)/t9-,10-,11-,12-/m0/s1
InChIKeyQFCYTPYLACTFBT-BJDJZHNGSA-N
MW362.35 g/mol
LogP1.55
Rot. Bonds5

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

(3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 169194055) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID169194055
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Name(3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c17-16(18,19)15(25)20-11(6-8-4-5-8)13(22)21-7-9-2-1-3-10(9)12(21)14(23)24/h8-12H,1-7H2,(H,20,25)(H,23,24)/t9-,10-,11-,12-/m0/s1
InChIKeyQFCYTPYLACTFBT-BJDJZHNGSA-N
XLogP1.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-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)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 169194055) is (3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-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)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F.
What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is QFCYTPYLACTFBT-BJDJZHNGSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c17-16(18,19)15(25)20-11(6-8-4-5-8)13(22)21-7-9-2-1-3-10(9)12(21)14(23)24/h8-12H,1-7H2,(H,20,25)(H,23,24)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aS,6aR)-2-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 362.35 g/mol, XLogP of 1.55, 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)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 169194055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).