2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

C12H20FNO4 — CID 146329554

IUPAC2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1F
InChIInChI=1S/C12H20FNO4/c1-12(2,3)18-11(17)14-5-4-8(6-9(14)13)7-10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyOXDLDBGHRFGARK-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.40
Rot. Bonds2

About 2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (PubChem CID 146329554) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
PubChem CID146329554
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1F
InChIInChI=1S/C12H20FNO4/c1-12(2,3)18-11(17)14-5-4-8(6-9(14)13)7-10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyOXDLDBGHRFGARK-UHFFFAOYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 83488189
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 165458872
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
methylcyclohexane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 142873744
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (CID 146329554) is 2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1F.
What is the InChIKey of 2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The InChIKey is OXDLDBGHRFGARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-12(2,3)18-11(17)14-5-4-8(6-9(14)13)7-10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid has a molecular weight of 261.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146329554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).