4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid

C14H18N2O3S — CID 87195736

IUPAC4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid
SMILESO=C(CCc1ccncc1)SC1CCN(C(=O)O)CC1
InChIInChI=1S/C14H18N2O3S/c17-13(2-1-11-3-7-15-8-4-11)20-12-5-9-16(10-6-12)14(18)19/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,18,19)
InChIKeyWWEZPPZIPPDYFH-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.42
Rot. Bonds4

About 4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid

4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid (PubChem CID 87195736) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid
PubChem CID87195736
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid
SMILESO=C(CCc1ccncc1)SC1CCN(C(=O)O)CC1
InChIInChI=1S/C14H18N2O3S/c17-13(2-1-11-3-7-15-8-4-11)20-12-5-9-16(10-6-12)14(18)19/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,18,19)
InChIKeyWWEZPPZIPPDYFH-UHFFFAOYSA-N
XLogP2.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 119934303
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
1-(4-amino-3-methylpiperidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 81487357
4-(3-pyridin-4-yloxypropyl)piperidine-1-carboxylic acid
CID 154254683
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305
N-tert-butyl-4-(3-pyridin-4-ylpropanoylamino)piperidine-1-carboxamide
CID 146086990
1-(3-pyridin-4-ylpropanoyl)piperidin-4-one
CID 82475134
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
4-acetylsulfanylpiperidine-1-carboxylic acid
CID 23448271
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72852178
3-pyridin-4-yl-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 123982868

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid (CID 87195736) is 4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid is O=C(CCc1ccncc1)SC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid?
The InChIKey is WWEZPPZIPPDYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-13(2-1-11-3-7-15-8-4-11)20-12-5-9-16(10-6-12)14(18)19/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,18,19).
What are the key properties of 4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid?
4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-4-ylpropanoylsulfanyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87195736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).