tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate

C12H20F3NO3 — CID 89460100

IUPACtert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](CC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-5-8(4-12(13,14)15)9(6-16)7-17/h8-9,17H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyNIATWVPXANTEPO-BDAKNGLRSA-N
MW283.29 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate (PubChem CID 89460100) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
PubChem CID89460100
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](CC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-5-8(4-12(13,14)15)9(6-16)7-17/h8-9,17H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyNIATWVPXANTEPO-BDAKNGLRSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate 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 tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate (CID 89460100) is tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](CC(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The InChIKey is NIATWVPXANTEPO-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-5-8(4-12(13,14)15)9(6-16)7-17/h8-9,17H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 89460100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).