4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid

C18H32FN3O4 — CID 174235625

IUPAC4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCC1(NC(=O)OC(C)(C)C)CCN(CC2(F)CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C18H32FN3O4/c1-16(2,3)26-14(23)20-17(4)5-9-21(10-6-17)13-18(19)7-11-22(12-8-18)15(24)25/h5-13H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyXWDKIYSVQCHINU-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.85
Rot. Bonds3

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

4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 174235625) has the molecular formula C18H32FN3O4 and a molecular weight of 373.47 g/mol. Its IUPAC name is 4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
PubChem CID174235625
Molecular FormulaC18H32FN3O4
Molecular Weight373.47 g/mol
Exact Mass373.24
IUPAC Name4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCC1(NC(=O)OC(C)(C)C)CCN(CC2(F)CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C18H32FN3O4/c1-16(2,3)26-14(23)20-17(4)5-9-21(10-6-17)13-18(19)7-11-22(12-8-18)15(24)25/h5-13H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyXWDKIYSVQCHINU-UHFFFAOYSA-N
XLogP2.85
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid (CID 174235625) is 4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid is CC1(NC(=O)OC(C)(C)C)CCN(CC2(F)CCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is XWDKIYSVQCHINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FN3O4/c1-16(2,3)26-14(23)20-17(4)5-9-21(10-6-17)13-18(19)7-11-22(12-8-18)15(24)25/h5-13H2,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 373.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174235625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).