3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid

C21H26N2O5 — CID 46223407

IUPAC3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1Cc1c(C(=O)O)c2ccccc2[nH]c1=O
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-20(27)23-11-7-6-8-13(23)12-15-17(19(25)26)14-9-4-5-10-16(14)22-18(15)24/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyPNTPWHRMGQUXQQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.56
Rot. Bonds3

About 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid

3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid (PubChem CID 46223407) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid
PubChem CID46223407
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1Cc1c(C(=O)O)c2ccccc2[nH]c1=O
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-20(27)23-11-7-6-8-13(23)12-15-17(19(25)26)14-9-4-5-10-16(14)22-18(15)24/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyPNTPWHRMGQUXQQ-UHFFFAOYSA-N
XLogP3.56
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513
tert-butyl 2-[(benzylideneamino)methyl]piperidine-1-carboxylate
CID 146680133
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 91194881
tert-butyl 2-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-1-carboxylate
CID 175986606
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631416
tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate
CID 97167203

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid?
The IUPAC name of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid (CID 46223407) is 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid?
The canonical SMILES for 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid is CC(C)(C)OC(=O)N1CCCCC1Cc1c(C(=O)O)c2ccccc2[nH]c1=O.
What is the InChIKey of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid?
The InChIKey is PNTPWHRMGQUXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,3)28-20(27)23-11-7-6-8-13(23)12-15-17(19(25)26)14-9-4-5-10-16(14)22-18(15)24/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid?
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid is sourced from PubChem (CID 46223407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).