tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate

C11H19F2NO3 — CID 123776384

IUPACtert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCC1N(C(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(15)14-6-5-11(12,13)8(14)7-16-4/h8H,5-7H2,1-4H3
InChIKeyCDTRHQMVMOQZRZ-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.28
Rot. Bonds2

About tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 123776384) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID123776384
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCC1N(C(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(15)14-6-5-11(12,13)8(14)7-16-4/h8H,5-7H2,1-4H3
InChIKeyCDTRHQMVMOQZRZ-UHFFFAOYSA-N
XLogP2.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 172691809
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 135393135
tert-butyl (2R)-2-(aminomethyl)-3,3-dimethylpiperidine-1-carboxylate
CID 99794930
tert-butyl 2-methyl-3,3-dipropylpyrrolidine-1-carboxylate
CID 139533485
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
CID 99945788
(2R,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166638370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 123776384) is tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate is COCC1N(C(=O)OC(C)(C)C)CCC1(F)F.
What is the InChIKey of tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is CDTRHQMVMOQZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-10(2,3)17-9(15)14-6-5-11(12,13)8(14)7-16-4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123776384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).