1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

C24H38F2O8 — CID 160522363

IUPAC1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(F)CCC(C(=O)O)CC1.CC(C)(C)OC(=O)C1CCC(F)(C(=O)O)CC1
InChIInChI=1S/2C12H19FO4/c1-11(2,3)17-9(14)8-4-6-12(13,7-5-8)10(15)16;1-11(2,3)17-10(16)12(13)6-4-8(5-7-12)9(14)15/h8H,4-7H2,1-3H3,(H,15,16);8H,4-7H2,1-3H3,(H,14,15)
InChIKeyQULDTAOCJXBVSC-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.62
Rot. Bonds4

About 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 160522363) has the molecular formula C24H38F2O8 and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID160522363
Molecular FormulaC24H38F2O8
Molecular Weight492.56 g/mol
Exact Mass492.25
IUPAC Name1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(F)CCC(C(=O)O)CC1.CC(C)(C)OC(=O)C1CCC(F)(C(=O)O)CC1
InChIInChI=1S/2C12H19FO4/c1-11(2,3)17-9(14)8-4-6-12(13,7-5-8)10(15)16;1-11(2,3)17-10(16)12(13)6-4-8(5-7-12)9(14)15/h8H,4-7H2,1-3H3,(H,15,16);8H,4-7H2,1-3H3,(H,14,15)
InChIKeyQULDTAOCJXBVSC-UHFFFAOYSA-N
XLogP4.62
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate;bis(tert-butyl 1-fluoro-4-hydroxycyclohexane-1-carboxylate);tert-butyl 1-fluoro-4-oxocyclohexane-1-carboxylate;1,4-dioxaspiro[4.5]decane-8-carbonitrile;1,4-dioxaspiro[4.5]decane-8-carboxylic acid;1,4-dioxaspiro[4.5]decan-8-one
CID 158508084
tert-butyl cyclopropanecarboxylate
CID 157212632
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
CID 146665710
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
trans-(1S,3R)-1-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 69457377
CID 87631094
CID 87631094
tert-butyl spiro[2.4]heptane-6-carboxylate
CID 141217808
tert-butyl cyclododecanecarboxylate
CID 154013086
1,4-difluorocyclohexane-1-carboxylic acid
CID 141145734
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl 1,2-diazaspiro[4.5]decane-8-carboxylate
CID 91033663
tert-butyl thiane-4-carboxylate
CID 118666343

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (CID 160522363) is 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)C1(F)CCC(C(=O)O)CC1.CC(C)(C)OC(=O)C1CCC(F)(C(=O)O)CC1.
What is the InChIKey of 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is QULDTAOCJXBVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19FO4/c1-11(2,3)17-9(14)8-4-6-12(13,7-5-8)10(15)16;1-11(2,3)17-10(16)12(13)6-4-8(5-7-12)9(14)15/h8H,4-7H2,1-3H3,(H,15,16);8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 492.56 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160522363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).