methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate

C7H11F2NO2 — CID 177326544

IUPACmethyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(F)(F)C1C
InChIInChI=1S/C7H11F2NO2/c1-5-7(8,9)3-4-10(5)6(11)12-2/h5H,3-4H2,1-2H3
InChIKeyNWXDAVDOLNJQDM-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.48
Rot. Bonds

About methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate

methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 177326544) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID177326544
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Namemethyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(F)(F)C1C
InChIInChI=1S/C7H11F2NO2/c1-5-7(8,9)3-4-10(5)6(11)12-2/h5H,3-4H2,1-2H3
InChIKeyNWXDAVDOLNJQDM-UHFFFAOYSA-N
XLogP1.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-ethylpyrrolidine-1-carboxylate
CID 11298109
(2R)-4-fluoro-2-methylpyrrolidine-1-carboxylic acid
CID 56605624
(2R)-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid
CID 56605862
Methyl 3,3-difluoropyrrolidine-1-carboxylate
CID 68242270
2-(Trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 68407806
4,4-Difluoro-2-methylpyrrolidine-1-carboxylic acid
CID 76374862
2-(Trifluoromethyl)pyrrolidine-1-carbaldehyde
CID 87727190
Methyl 3-fluoropyrrolidine-1-carboxylate
CID 90356131
2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate
CID 90758150
2-(Difluoromethyl)pyrrolidine-1-carboxylic acid
CID 90920147
(4R)-4-fluoro-2-methylpyrrolidine-1-carboxylic acid
CID 91379404
3,3-Difluoro-2-methylpyrrolidine-1-carboxylic acid
CID 117678992

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate (CID 177326544) is methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate is COC(=O)N1CCC(F)(F)C1C.
What is the InChIKey of methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is NWXDAVDOLNJQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-5-7(8,9)3-4-10(5)6(11)12-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate?
methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 177326544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).