1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride

C14H17Cl2FN2O3 — CID 119904238

IUPAC1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1cc(Cl)ccc1F)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C14H16ClFN2O3.ClH/c1-8(18-5-4-9(7-18)14(20)21)13(19)17-12-6-10(15)2-3-11(12)16;/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21);1H
InChIKeyNZPPTRYLFLBFPJ-UHFFFAOYSA-N
MW351.21 g/mol
LogP2.63
Rot. Bonds4

About 1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119904238) has the molecular formula C14H17Cl2FN2O3 and a molecular weight of 351.21 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119904238
Molecular FormulaC14H17Cl2FN2O3
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1cc(Cl)ccc1F)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C14H16ClFN2O3.ClH/c1-8(18-5-4-9(7-18)14(20)21)13(19)17-12-6-10(15)2-3-11(12)16;/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21);1H
InChIKeyNZPPTRYLFLBFPJ-UHFFFAOYSA-N
XLogP2.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905072
1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908247
1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904101
1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908250
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904283
1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904097
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907159
1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904868
1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904873
(2S)-N-(2,5-dichlorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 2690347
(2S)-2-(azepan-1-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 9249888
1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904085

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119904238) is 1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride is CC(C(=O)Nc1cc(Cl)ccc1F)N1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is NZPPTRYLFLBFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3.ClH/c1-8(18-5-4-9(7-18)14(20)21)13(19)17-12-6-10(15)2-3-11(12)16;/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21);1H.
What are the key properties of 1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 351.21 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119904238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).