(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

C13H22BF3N2O4 — CID 151406916

IUPAC(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@H]2CN(CC(F)(F)F)C[C@H]2[C@@H]1CCCB(O)O
InChIInChI=1S/C13H22BF3N2O4/c15-13(16,17)7-19-5-8-4-12(18,11(20)21)10(9(8)6-19)2-1-3-14(22)23/h8-10,22-23H,1-7,18H2,(H,20,21)/t8-,9+,10-,12-/m0/s1
InChIKeyOXRRIQPIUMBLGM-WYFGTUCQSA-N
MW338.14 g/mol
LogP0.15
Rot. Bonds6

About (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 151406916) has the molecular formula C13H22BF3N2O4 and a molecular weight of 338.14 g/mol. Its IUPAC name is (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID151406916
Molecular FormulaC13H22BF3N2O4
Molecular Weight338.14 g/mol
Exact Mass338.16
IUPAC Name(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@H]2CN(CC(F)(F)F)C[C@H]2[C@@H]1CCCB(O)O
InChIInChI=1S/C13H22BF3N2O4/c15-13(16,17)7-19-5-8-4-12(18,11(20)21)10(9(8)6-19)2-1-3-14(22)23/h8-10,22-23H,1-7,18H2,(H,20,21)/t8-,9+,10-,12-/m0/s1
InChIKeyOXRRIQPIUMBLGM-WYFGTUCQSA-N
XLogP0.15
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (CID 151406916) is (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is N[C@@]1(C(=O)O)C[C@H]2CN(CC(F)(F)F)C[C@H]2[C@@H]1CCCB(O)O.
What is the InChIKey of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is OXRRIQPIUMBLGM-WYFGTUCQSA-N. The full InChI is InChI=1S/C13H22BF3N2O4/c15-13(16,17)7-19-5-8-4-12(18,11(20)21)10(9(8)6-19)2-1-3-14(22)23/h8-10,22-23H,1-7,18H2,(H,20,21)/t8-,9+,10-,12-/m0/s1.
What are the key properties of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 338.14 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 151406916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).