methyl 3,4-difluoropyrrolidine-2-carboxylate

C6H9F2NO2 — CID 171372910

IUPACmethyl 3,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)C1NCC(F)C1F
InChIInChI=1S/C6H9F2NO2/c1-11-6(10)5-4(8)3(7)2-9-5/h3-5,9H,2H2,1H3
InChIKeyCURVWZVPKFWLDA-UHFFFAOYSA-N
MW165.14 g/mol
LogP-0.19
Rot. Bonds1

About methyl 3,4-difluoropyrrolidine-2-carboxylate

methyl 3,4-difluoropyrrolidine-2-carboxylate (PubChem CID 171372910) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is methyl 3,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-difluoropyrrolidine-2-carboxylate
PubChem CID171372910
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Namemethyl 3,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)C1NCC(F)C1F
InChIInChI=1S/C6H9F2NO2/c1-11-6(10)5-4(8)3(7)2-9-5/h3-5,9H,2H2,1H3
InChIKeyCURVWZVPKFWLDA-UHFFFAOYSA-N
XLogP-0.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl (2R,3S,4R)-3,4-dimethoxypyrrolidine-2-carboxylate;hydrochloride
CID 155821210
methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
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methyl 2,3-difluorocyclobutane-1-carboxylate
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methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl 3,4-difluoropyrrolidine-2-carboxylate (CID 171372910) is methyl 3,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 3,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl 3,4-difluoropyrrolidine-2-carboxylate is COC(=O)C1NCC(F)C1F.
What is the InChIKey of methyl 3,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is CURVWZVPKFWLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-11-6(10)5-4(8)3(7)2-9-5/h3-5,9H,2H2,1H3.
What are the key properties of methyl 3,4-difluoropyrrolidine-2-carboxylate?
methyl 3,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 165.14 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 171372910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).