tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid

C11H19F2NO4 — CID 145420609

IUPACtert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
SMILESCC1CC(F)(F)CN1C(=O)OC(C)(C)C.O=CO
InChIInChI=1S/C10H17F2NO2.CH2O2/c1-7-5-10(11,12)6-13(7)8(14)15-9(2,3)4;2-1-3/h7H,5-6H2,1-4H3;1H,(H,2,3)
InChIKeyWMKFKWOIDIVCCJ-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.35
Rot. Bonds

About tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid

tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid (PubChem CID 145420609) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
PubChem CID145420609
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Nametert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
SMILESCC1CC(F)(F)CN1C(=O)OC(C)(C)C.O=CO
InChIInChI=1S/C10H17F2NO2.CH2O2/c1-7-5-10(11,12)6-13(7)8(14)15-9(2,3)4;2-1-3/h7H,5-6H2,1-4H3;1H,(H,2,3)
InChIKeyWMKFKWOIDIVCCJ-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 165471052
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate
CID 83851431
tert-butyl (2R)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102925
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid?
The IUPAC name of tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid (CID 145420609) is tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid?
The canonical SMILES for tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid is CC1CC(F)(F)CN1C(=O)OC(C)(C)C.O=CO.
What is the InChIKey of tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid?
The InChIKey is WMKFKWOIDIVCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2.CH2O2/c1-7-5-10(11,12)6-13(7)8(14)15-9(2,3)4;2-1-3/h7H,5-6H2,1-4H3;1H,(H,2,3).
What are the key properties of tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid?
tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid has a molecular weight of 267.27 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid is sourced from PubChem (CID 145420609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).