methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate

C9H15ClFNO2 — CID 165124295

IUPACmethyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CCCCl)C[C@H](F)CN1
InChIInChI=1S/C9H15ClFNO2/c1-14-8(13)9(3-2-4-10)5-7(11)6-12-9/h7,12H,2-6H2,1H3/t7-,9+/m0/s1
InChIKeyPMPMDLURDKCWLU-IONNQARKSA-N
MW223.67 g/mol
LogP1.25
Rot. Bonds4

About methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate

methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate (PubChem CID 165124295) has the molecular formula C9H15ClFNO2 and a molecular weight of 223.67 g/mol. Its IUPAC name is methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
PubChem CID165124295
Molecular FormulaC9H15ClFNO2
Molecular Weight223.67 g/mol
Exact Mass223.08
IUPAC Namemethyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CCCCl)C[C@H](F)CN1
InChIInChI=1S/C9H15ClFNO2/c1-14-8(13)9(3-2-4-10)5-7(11)6-12-9/h7,12H,2-6H2,1H3/t7-,9+/m0/s1
InChIKeyPMPMDLURDKCWLU-IONNQARKSA-N
XLogP1.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.67
LogP ≤ 51.25
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

(2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 175793603
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
methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
CID 166095886
methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate
CID 168990878
methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 167494800
methyl 5-(3-chloropropyl)-4-azaspiro[2.4]heptane-5-carboxylate;hydrochloride
CID 170166743
(2S,4S)-4-fluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid
CID 174165253
methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate
CID 125448955
methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate
CID 170992175
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
CID 165123703

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate (CID 165124295) is methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate is COC(=O)[C@@]1(CCCCl)C[C@H](F)CN1.
What is the InChIKey of methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is PMPMDLURDKCWLU-IONNQARKSA-N. The full InChI is InChI=1S/C9H15ClFNO2/c1-14-8(13)9(3-2-4-10)5-7(11)6-12-9/h7,12H,2-6H2,1H3/t7-,9+/m0/s1.
What are the key properties of methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate?
methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 223.67 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 165124295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).