4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate

C9H12F2NO5- — CID 154463093

IUPAC4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate
SMILESCOC(=O)C1CC(COC(F)F)CN1C(=O)[O-]
InChIInChI=1S/C9H13F2NO5/c1-16-7(13)6-2-5(4-17-8(10)11)3-12(6)9(14)15/h5-6,8H,2-4H2,1H3,(H,14,15)/p-1
InChIKeyVMPZPCCVFSIQHD-UHFFFAOYSA-M
MW252.19 g/mol
LogP-0.57
Rot. Bonds4

About 4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate

4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate (PubChem CID 154463093) has the molecular formula C9H12F2NO5- and a molecular weight of 252.19 g/mol. Its IUPAC name is 4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate
PubChem CID154463093
Molecular FormulaC9H12F2NO5-
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate
SMILESCOC(=O)C1CC(COC(F)F)CN1C(=O)[O-]
InChIInChI=1S/C9H13F2NO5/c1-16-7(13)6-2-5(4-17-8(10)11)3-12(6)9(14)15/h5-6,8H,2-4H2,1H3,(H,14,15)/p-1
InChIKeyVMPZPCCVFSIQHD-UHFFFAOYSA-M
XLogP-0.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
CID 130415000
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
(2S,4S)-4-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylate
CID 150459779
methyl 4-hydroxy-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylate
CID 103310506
(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 175152885
(2S)-4-(difluoromethoxymethyl)-1-methyl-2-propan-2-ylpyrrolidine
CID 146933740
methyl (2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
CID 68783726
1-O-tert-butyl 2-O-methyl 4-(2-aminoethyl)pyrrolidine-1,2-dicarboxylate
CID 118308470
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
(2S)-4-(difluoromethoxymethyl)-N-methyl-2-propan-2-ylpyrrolidin-1-amine
CID 147558293
1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 170958286

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate?
The IUPAC name of 4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate (CID 154463093) is 4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate.
What is the SMILES notation for 4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate?
The canonical SMILES for 4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate is COC(=O)C1CC(COC(F)F)CN1C(=O)[O-].
What is the InChIKey of 4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate?
The InChIKey is VMPZPCCVFSIQHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13F2NO5/c1-16-7(13)6-2-5(4-17-8(10)11)3-12(6)9(14)15/h5-6,8H,2-4H2,1H3,(H,14,15)/p-1.
What are the key properties of 4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate?
4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate has a molecular weight of 252.19 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154463093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).