acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate

C23H32FNO7 — CID 87814124

IUPACacetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate
SMILESCC(=O)O.CC(C)C(OC(=O)c1ccccc1)OC(=O)N(CC1(C)CCCCC1)C(=O)F
InChIInChI=1S/C21H28FNO5.C2H4O2/c1-15(2)18(27-17(24)16-10-6-4-7-11-16)28-20(26)23(19(22)25)14-21(3)12-8-5-9-13-21;1-2(3)4/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3;1H3,(H,3,4)
InChIKeyGOGFGDUODFNKHW-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.41
Rot. Bonds6

About acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate

acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate (PubChem CID 87814124) has the molecular formula C23H32FNO7 and a molecular weight of 453.51 g/mol. Its IUPAC name is acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate.

Molecular Properties

Compound Nameacetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate
PubChem CID87814124
Molecular FormulaC23H32FNO7
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Nameacetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate
SMILESCC(=O)O.CC(C)C(OC(=O)c1ccccc1)OC(=O)N(CC1(C)CCCCC1)C(=O)F
InChIInChI=1S/C21H28FNO5.C2H4O2/c1-15(2)18(27-17(24)16-10-6-4-7-11-16)28-20(26)23(19(22)25)14-21(3)12-8-5-9-13-21;1-2(3)4/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3;1H3,(H,3,4)
InChIKeyGOGFGDUODFNKHW-UHFFFAOYSA-N
XLogP5.41
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate
CID 66584300
2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959210
4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid
CID 123762237
(2R)-2-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-3-hydroxypropanoic acid
CID 24798225
1-(2-methyl-1-azaspiro[4.5]decan-1-yl)propan-2-yl benzoate
CID 134098309
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
3-(1-methylcyclohexyl)-1-phenylpropan-1-one
CID 164668624
1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 69150420
[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate
CID 91543114
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate
CID 132562295
(1-benzoyloxy-2,6-dimethylheptyl) benzoate
CID 141326408

Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate?
The IUPAC name of acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate (CID 87814124) is acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate.
What is the SMILES notation for acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate?
The canonical SMILES for acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate is CC(=O)O.CC(C)C(OC(=O)c1ccccc1)OC(=O)N(CC1(C)CCCCC1)C(=O)F.
What is the InChIKey of acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate?
The InChIKey is GOGFGDUODFNKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO5.C2H4O2/c1-15(2)18(27-17(24)16-10-6-4-7-11-16)28-20(26)23(19(22)25)14-21(3)12-8-5-9-13-21;1-2(3)4/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate?
acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate has a molecular weight of 453.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate is sourced from PubChem (CID 87814124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).