4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid

C18H29FN2O6 — CID 155895393

IUPAC4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(COC(=O)N2CCC(F)(C(=O)O)CC2)CC1
InChIInChI=1S/C18H29FN2O6/c1-17(2,3)27-16(25)20-8-4-13(5-9-20)12-26-15(24)21-10-6-18(19,7-11-21)14(22)23/h13H,4-12H2,1-3H3,(H,22,23)
InChIKeyFOIOPEQWPSODQH-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.66
Rot. Bonds3

About 4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid

4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 155895393) has the molecular formula C18H29FN2O6 and a molecular weight of 388.44 g/mol. Its IUPAC name is 4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid
PubChem CID155895393
Molecular FormulaC18H29FN2O6
Molecular Weight388.44 g/mol
Exact Mass388.20
IUPAC Name4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(COC(=O)N2CCC(F)(C(=O)O)CC2)CC1
InChIInChI=1S/C18H29FN2O6/c1-17(2,3)27-16(25)20-8-4-13(5-9-20)12-26-15(24)21-10-6-18(19,7-11-21)14(22)23/h13H,4-12H2,1-3H3,(H,22,23)
InChIKeyFOIOPEQWPSODQH-UHFFFAOYSA-N
XLogP2.66
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid (CID 155895393) is 4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(COC(=O)N2CCC(F)(C(=O)O)CC2)CC1.
What is the InChIKey of 4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is FOIOPEQWPSODQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O6/c1-17(2,3)27-16(25)20-8-4-13(5-9-20)12-26-15(24)21-10-6-18(19,7-11-21)14(22)23/h13H,4-12H2,1-3H3,(H,22,23).
What are the key properties of 4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid?
4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 388.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155895393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).