1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid

C14H17FN2O3S — CID 79130465

IUPAC1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESNc1ccc(SCC(=O)N2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C14H17FN2O3S/c15-11-7-10(1-2-12(11)16)21-8-13(18)17-5-3-9(4-6-17)14(19)20/h1-2,7,9H,3-6,8,16H2,(H,19,20)
InChIKeyRRZHONOUFJECCA-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.82
Rot. Bonds4

About 1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 79130465) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID79130465
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESNc1ccc(SCC(=O)N2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C14H17FN2O3S/c15-11-7-10(1-2-12(11)16)21-8-13(18)17-5-3-9(4-6-17)14(19)20/h1-2,7,9H,3-6,8,16H2,(H,19,20)
InChIKeyRRZHONOUFJECCA-UHFFFAOYSA-N
XLogP1.82
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 79141493
1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 62659336
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid
CID 79140636
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119486055
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 55845220
1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 134059953
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 51072373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 79130465) is 1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid is Nc1ccc(SCC(=O)N2CCC(C(=O)O)CC2)cc1F.
What is the InChIKey of 1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is RRZHONOUFJECCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c15-11-7-10(1-2-12(11)16)21-8-13(18)17-5-3-9(4-6-17)14(19)20/h1-2,7,9H,3-6,8,16H2,(H,19,20).
What are the key properties of 1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 79130465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).