methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate

C8H12ClF2NO2 — CID 170992175

IUPACmethyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(CCCl)CC(F)(F)CN1
InChIInChI=1S/C8H12ClF2NO2/c1-14-6(13)7(2-3-9)4-8(10,11)5-12-7/h12H,2-5H2,1H3/t7-/m0/s1
InChIKeyIWPYZJDRHMUTHI-ZETCQYMHSA-N
MW227.64 g/mol
LogP1.16
Rot. Bonds3

About methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate

methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 170992175) has the molecular formula C8H12ClF2NO2 and a molecular weight of 227.64 g/mol. Its IUPAC name is methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID170992175
Molecular FormulaC8H12ClF2NO2
Molecular Weight227.64 g/mol
Exact Mass227.05
IUPAC Namemethyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(CCCl)CC(F)(F)CN1
InChIInChI=1S/C8H12ClF2NO2/c1-14-6(13)7(2-3-9)4-8(10,11)5-12-7/h12H,2-5H2,1H3/t7-/m0/s1
InChIKeyIWPYZJDRHMUTHI-ZETCQYMHSA-N
XLogP1.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.64
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
CID 165123703
methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate
CID 168990878
methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
CID 165124295
methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
CID 166095886
methyl 5-(3-chloropropyl)-4-azaspiro[2.4]heptane-5-carboxylate;hydrochloride
CID 170166743
methyl (2R)-2-propylpiperidine-2-carboxylate
CID 95169858
methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
CID 146155096
methyl 2-(3-oxopropyl)pyrrolidine-2-carboxylate
CID 88978022
methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 167494800
2-(4,4-difluoro-2-methylpyrrolidin-2-yl)acetic acid
CID 174770713
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
methyl 2-[2-(chloromethyl)prop-2-enyl]-4-fluoropyrrolidine-2-carboxylate
CID 166095872

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate (CID 170992175) is methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@]1(CCCl)CC(F)(F)CN1.
What is the InChIKey of methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is IWPYZJDRHMUTHI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12ClF2NO2/c1-14-6(13)7(2-3-9)4-8(10,11)5-12-7/h12H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate?
methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 227.64 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 170992175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).