(2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid

C9H11ClFNO3 — CID 172543464

IUPAC(2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](F)CN1C(=O)C1(Cl)CC1
InChIInChI=1S/C9H11ClFNO3/c10-9(1-2-9)8(15)12-4-5(11)3-6(12)7(13)14/h5-6H,1-4H2,(H,13,14)/t5-,6+/m1/s1
InChIKeyHHAXQBVUPYXGOR-RITPCOANSA-N
MW235.64 g/mol
LogP0.78
Rot. Bonds2

About (2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid

(2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 172543464) has the molecular formula C9H11ClFNO3 and a molecular weight of 235.64 g/mol. Its IUPAC name is (2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID172543464
Molecular FormulaC9H11ClFNO3
Molecular Weight235.64 g/mol
Exact Mass235.04
IUPAC Name(2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](F)CN1C(=O)C1(Cl)CC1
InChIInChI=1S/C9H11ClFNO3/c10-9(1-2-9)8(15)12-4-5(11)3-6(12)7(13)14/h5-6H,1-4H2,(H,13,14)/t5-,6+/m1/s1
InChIKeyHHAXQBVUPYXGOR-RITPCOANSA-N
XLogP0.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.64
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid
CID 57315166
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 134284993
(2R,4R)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 71256287
(2S,4R)-1-(4-aminooxane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 115294948
(2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride
CID 46841475
4-hydroxy-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 106826144
(2S,4R)-1-(1-aminocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844209
(2S,4S)-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115453405
(2R,4R)-1-(3-aminooxolane-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64892840
cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53251305
(2R,4S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 7129275

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid (CID 172543464) is (2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)C1(Cl)CC1.
What is the InChIKey of (2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is HHAXQBVUPYXGOR-RITPCOANSA-N. The full InChI is InChI=1S/C9H11ClFNO3/c10-9(1-2-9)8(15)12-4-5(11)3-6(12)7(13)14/h5-6H,1-4H2,(H,13,14)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 235.64 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172543464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).