2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C15H26F2N2O4 — CID 156691265

IUPAC2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCN1CCC(F)(F)CC1)CC(=O)O
InChIInChI=1S/C15H26F2N2O4/c1-14(2,3)23-13(22)19(11-12(20)21)8-4-7-18-9-5-15(16,17)6-10-18/h4-11H2,1-3H3,(H,20,21)
InChIKeyKPTXLLACEXXAFY-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.43
Rot. Bonds6

About 2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 156691265) has the molecular formula C15H26F2N2O4 and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID156691265
Molecular FormulaC15H26F2N2O4
Molecular Weight336.38 g/mol
Exact Mass336.19
IUPAC Name2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCN1CCC(F)(F)CC1)CC(=O)O
InChIInChI=1S/C15H26F2N2O4/c1-14(2,3)23-13(22)19(11-12(20)21)8-4-7-18-9-5-15(16,17)6-10-18/h4-11H2,1-3H3,(H,20,21)
InChIKeyKPTXLLACEXXAFY-UHFFFAOYSA-N
XLogP2.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 156691265) is 2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CCCN1CCC(F)(F)CC1)CC(=O)O.
What is the InChIKey of 2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is KPTXLLACEXXAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O4/c1-14(2,3)23-13(22)19(11-12(20)21)8-4-7-18-9-5-15(16,17)6-10-18/h4-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 336.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 156691265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).