(2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid

C8H13ClFNO2 — CID 175793603

IUPAC(2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@]1(CCCCl)C[C@H](F)CN1
InChIInChI=1S/C8H13ClFNO2/c9-3-1-2-8(7(12)13)4-6(10)5-11-8/h6,11H,1-5H2,(H,12,13)/t6-,8+/m0/s1
InChIKeyBBJBQCJAYQRIMD-POYBYMJQSA-N
MW209.65 g/mol
LogP1.16
Rot. Bonds4

About (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid

(2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 175793603) has the molecular formula C8H13ClFNO2 and a molecular weight of 209.65 g/mol. Its IUPAC name is (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID175793603
Molecular FormulaC8H13ClFNO2
Molecular Weight209.65 g/mol
Exact Mass209.06
IUPAC Name(2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@]1(CCCCl)C[C@H](F)CN1
InChIInChI=1S/C8H13ClFNO2/c9-3-1-2-8(7(12)13)4-6(10)5-11-8/h6,11H,1-5H2,(H,12,13)/t6-,8+/m0/s1
InChIKeyBBJBQCJAYQRIMD-POYBYMJQSA-N
XLogP1.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.65
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-fluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid
CID 174165253
methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
CID 165124295
(2S,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845990
(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845994
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
(3,4-dichlorophenyl)-[(4R)-4-fluoro-2-propylpyrrolidin-2-yl]methanone
CID 58017268
1-(3-chloropropyl)cyclopropane-1-carboxylic acid
CID 130514627
methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 167494800
methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate
CID 168990878
(4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid
CID 165064850

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid (CID 175793603) is (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid is O=C(O)[C@@]1(CCCCl)C[C@H](F)CN1.
What is the InChIKey of (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is BBJBQCJAYQRIMD-POYBYMJQSA-N. The full InChI is InChI=1S/C8H13ClFNO2/c9-3-1-2-8(7(12)13)4-6(10)5-11-8/h6,11H,1-5H2,(H,12,13)/t6-,8+/m0/s1.
What are the key properties of (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid?
(2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 209.65 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175793603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).