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

C14H18ClFN2O3 — CID 119904283

IUPAC1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1cccc(F)c1)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C14H17FN2O3.ClH/c1-9(17-6-5-10(8-17)14(19)20)13(18)16-12-4-2-3-11(15)7-12;/h2-4,7,9-10H,5-6,8H2,1H3,(H,16,18)(H,19,20);1H
InChIKeyYRWOFOGVEAPWJG-UHFFFAOYSA-N
MW316.76 g/mol
LogP1.98
Rot. Bonds4

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

1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119904283) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119904283
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1cccc(F)c1)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C14H17FN2O3.ClH/c1-9(17-6-5-10(8-17)14(19)20)13(18)16-12-4-2-3-11(15)7-12;/h2-4,7,9-10H,5-6,8H2,1H3,(H,16,18)(H,19,20);1H
InChIKeyYRWOFOGVEAPWJG-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904101
1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905072
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
(3S,4S)-1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954045
1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904238
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907159
1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904085
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
N-(3-fluorophenyl)-2-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]propanamide;dihydrochloride
CID 119857286

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119904283) is 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride is CC(C(=O)Nc1cccc(F)c1)N1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is YRWOFOGVEAPWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3.ClH/c1-9(17-6-5-10(8-17)14(19)20)13(18)16-12-4-2-3-11(15)7-12;/h2-4,7,9-10H,5-6,8H2,1H3,(H,16,18)(H,19,20);1H.
What are the key properties of 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 316.76 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119904283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).