methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate

C8H13F2NO3 — CID 118312149

IUPACmethyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@H](COC(F)F)CN1
InChIInChI=1S/C8H13F2NO3/c1-13-7(12)6-2-5(3-11-6)4-14-8(9)10/h5-6,8,11H,2-4H2,1H3/t5-,6?/m0/s1
InChIKeyITXDIKDXZDVGHT-ZBHICJROSA-N
MW209.19 g/mol
LogP0.38
Rot. Bonds4

About methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate

methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 118312149) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
PubChem CID118312149
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Namemethyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@H](COC(F)F)CN1
InChIInChI=1S/C8H13F2NO3/c1-13-7(12)6-2-5(3-11-6)4-14-8(9)10/h5-6,8,11H,2-4H2,1H3/t5-,6?/m0/s1
InChIKeyITXDIKDXZDVGHT-ZBHICJROSA-N
XLogP0.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-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 methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate (CID 118312149) is methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate is COC(=O)C1C[C@H](COC(F)F)CN1.
What is the InChIKey of methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is ITXDIKDXZDVGHT-ZBHICJROSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-13-7(12)6-2-5(3-11-6)4-14-8(9)10/h5-6,8,11H,2-4H2,1H3/t5-,6?/m0/s1.
What are the key properties of methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate?
methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 209.19 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118312149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).