(3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide

C17H19FN2O3S — CID 94858015

IUPAC(3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCSC1=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H19FN2O3S/c18-13-5-3-11(4-6-13)16(22)20-8-1-2-12(10-20)15(21)19-14-7-9-24-17(14)23/h3-6,12,14H,1-2,7-10H2,(H,19,21)/t12-,14-/m1/s1
InChIKeyXPJZCTADXMIAQO-TZMCWYRMSA-N
MW350.42 g/mol
LogP1.83
Rot. Bonds3

About (3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide

(3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide (PubChem CID 94858015) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is (3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide
PubChem CID94858015
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name(3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCSC1=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H19FN2O3S/c18-13-5-3-11(4-6-13)16(22)20-8-1-2-12(10-20)15(21)19-14-7-9-24-17(14)23/h3-6,12,14H,1-2,7-10H2,(H,19,21)/t12-,14-/m1/s1
InChIKeyXPJZCTADXMIAQO-TZMCWYRMSA-N
XLogP1.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.83
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

(3R)-N-cyclopentyl-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 25392682
1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide
CID 95369155
1-(4-fluorobenzoyl)piperidine-3-carbohydrazide
CID 54793956
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
N-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]formamide
CID 174516227
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
(3S)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 68704612
1-(4-fluorobenzoyl)-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 24534971
(3R)-1-(4-fluorobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 29370440
3-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119220587
1-(4-fluorobenzoyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 78854856
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide (CID 94858015) is (3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide is O=C(N[C@@H]1CCSC1=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide?
The InChIKey is XPJZCTADXMIAQO-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c18-13-5-3-11(4-6-13)16(22)20-8-1-2-12(10-20)15(21)19-14-7-9-24-17(14)23/h3-6,12,14H,1-2,7-10H2,(H,19,21)/t12-,14-/m1/s1.
What are the key properties of (3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide?
(3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 94858015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).