benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C19H25F2NO4 — CID 138108036

IUPACbenzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC(C(=O)OCc2ccccc2)CCC1(F)F
InChIInChI=1S/C19H25F2NO4/c1-18(2,3)26-17(24)22-15-11-14(9-10-19(15,20)21)16(23)25-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,22,24)
InChIKeyPYTVRMNWXRNHJE-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.06
Rot. Bonds4

About benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 138108036) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID138108036
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Namebenzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC(C(=O)OCc2ccccc2)CCC1(F)F
InChIInChI=1S/C19H25F2NO4/c1-18(2,3)26-17(24)22-15-11-14(9-10-19(15,20)21)16(23)25-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,22,24)
InChIKeyPYTVRMNWXRNHJE-UHFFFAOYSA-N
XLogP4.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 139176912
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
trans-tert-butyl (1S,3R)-3-[[(1R,3S)-3-[[(1S,3R)-3-[[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
CID 71747950
benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate
CID 57259596
benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate
CID 156696691
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
CID 91054392

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 138108036) is benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)NC1CC(C(=O)OCc2ccccc2)CCC1(F)F.
What is the InChIKey of benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is PYTVRMNWXRNHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO4/c1-18(2,3)26-17(24)22-15-11-14(9-10-19(15,20)21)16(23)25-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,22,24).
What are the key properties of benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 369.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 138108036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).