(4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid

C10H17F3N2O3 — CID 155483713

IUPAC(4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@@H]1CN(C(O)NCC(F)(F)F)CC1C(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-2-6-3-15(4-7(6)8(16)17)9(18)14-5-10(11,12)13/h6-7,9,14,18H,2-5H2,1H3,(H,16,17)/t6-,7?,9?/m1/s1
InChIKeyHBWGKTYVBDNLFT-SXJRXYEXSA-N
MW270.25 g/mol
LogP0.46
Rot. Bonds5

About (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid

(4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155483713) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid
PubChem CID155483713
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name(4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@@H]1CN(C(O)NCC(F)(F)F)CC1C(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-2-6-3-15(4-7(6)8(16)17)9(18)14-5-10(11,12)13/h6-7,9,14,18H,2-5H2,1H3,(H,16,17)/t6-,7?,9?/m1/s1
InChIKeyHBWGKTYVBDNLFT-SXJRXYEXSA-N
XLogP0.46
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-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 (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid (CID 155483713) is (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid is CC[C@@H]1CN(C(O)NCC(F)(F)F)CC1C(=O)O.
What is the InChIKey of (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HBWGKTYVBDNLFT-SXJRXYEXSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-2-6-3-15(4-7(6)8(16)17)9(18)14-5-10(11,12)13/h6-7,9,14,18H,2-5H2,1H3,(H,16,17)/t6-,7?,9?/m1/s1.
What are the key properties of (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid?
(4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 270.25 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-1-[hydroxy-(2,2,2-trifluoroethylamino)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155483713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).