tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate

C13H23F2NO4 — CID 20648572

IUPACtert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(OC)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO4/c1-6-19-10(18-5)9-7-13(14,15)8-16(9)11(17)20-12(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1
InChIKeyVNWSGIINRWZKIT-RGURZIINSA-N
MW295.33 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 20648572) has the molecular formula C13H23F2NO4 and a molecular weight of 295.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID20648572
Molecular FormulaC13H23F2NO4
Molecular Weight295.33 g/mol
Exact Mass295.16
IUPAC Nametert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(OC)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO4/c1-6-19-10(18-5)9-7-13(14,15)8-16(9)11(17)20-12(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1
InChIKeyVNWSGIINRWZKIT-RGURZIINSA-N
XLogP2.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-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

Related Compounds

tert-butyl (2R,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 14117032
Tert-butyl 2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 14117031
Tert-butyl 3-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001211
Tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate
CID 58044402
tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303281
tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
Tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70226045
tert-butyl (2S)-2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70226047
tert-butyl (2S)-2-(1,1-difluoropropoxymethyl)pyrrolidine-1-carboxylate
CID 70803116
tert-butyl (2R,4S)-4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 70846015
Tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 76753488

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 20648572) is tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate is CCOC(OC)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is VNWSGIINRWZKIT-RGURZIINSA-N. The full InChI is InChI=1S/C13H23F2NO4/c1-6-19-10(18-5)9-7-13(14,15)8-16(9)11(17)20-12(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 20648572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).