2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C14H24FNO4 — CID 171790648

IUPAC2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC1(F)CCC(C(NC(=O)OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C14H24FNO4/c1-13(2,3)20-12(19)16-10(11(17)18)9-5-7-14(4,15)8-6-9/h9-10H,5-8H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyONXUYKGNSJSVNL-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.88
Rot. Bonds3

About 2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 171790648) has the molecular formula C14H24FNO4 and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID171790648
Molecular FormulaC14H24FNO4
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Name2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC1(F)CCC(C(NC(=O)OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C14H24FNO4/c1-13(2,3)20-12(19)16-10(11(17)18)9-5-7-14(4,15)8-6-9/h9-10H,5-8H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyONXUYKGNSJSVNL-UHFFFAOYSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 129497624
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158473045
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 59575585
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid
CID 127020869
tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate
CID 175397089
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
2-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123626881
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 84709491
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 171790648) is 2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC1(F)CCC(C(NC(=O)OC(C)(C)C)C(=O)O)CC1.
What is the InChIKey of 2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is ONXUYKGNSJSVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO4/c1-13(2,3)20-12(19)16-10(11(17)18)9-5-7-14(4,15)8-6-9/h9-10H,5-8H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 289.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 171790648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).