methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate

C10H14ClF2NO2 — CID 166095886

IUPACmethyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(CCCCl)CC(=C(F)F)CN1
InChIInChI=1S/C10H14ClF2NO2/c1-16-9(15)10(3-2-4-11)5-7(6-14-10)8(12)13/h14H,2-6H2,1H3
InChIKeyPDMNWBCXVPXWDJ-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.06
Rot. Bonds4

About methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate

methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate (PubChem CID 166095886) has the molecular formula C10H14ClF2NO2 and a molecular weight of 253.68 g/mol. Its IUPAC name is methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
PubChem CID166095886
Molecular FormulaC10H14ClF2NO2
Molecular Weight253.68 g/mol
Exact Mass253.07
IUPAC Namemethyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(CCCCl)CC(=C(F)F)CN1
InChIInChI=1S/C10H14ClF2NO2/c1-16-9(15)10(3-2-4-11)5-7(6-14-10)8(12)13/h14H,2-6H2,1H3
InChIKeyPDMNWBCXVPXWDJ-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.06
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 (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
CID 165124295
methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate
CID 168990878
methyl 5-(3-chloropropyl)-4-azaspiro[2.4]heptane-5-carboxylate;hydrochloride
CID 170166743
methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 167494800
methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate
CID 170992175
(2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 175793603
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
CID 165123703
methyl (2R)-2-propylpiperidine-2-carboxylate
CID 95169858
methyl 2-[2-(chloromethyl)prop-2-enyl]-4-fluoropyrrolidine-2-carboxylate
CID 166095872
methyl (2S,4R)-2-[2-(chloromethyl)prop-2-enyl]-4-fluoropyrrolidine-2-carboxylate
CID 172577349
bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate
CID 174577819

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate (CID 166095886) is methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate is COC(=O)C1(CCCCl)CC(=C(F)F)CN1.
What is the InChIKey of methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate?
The InChIKey is PDMNWBCXVPXWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF2NO2/c1-16-9(15)10(3-2-4-11)5-7(6-14-10)8(12)13/h14H,2-6H2,1H3.
What are the key properties of methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate?
methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate has a molecular weight of 253.68 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 166095886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).