(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate

C22H28N2O6 — CID 142436754

IUPAC(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)NCC1(CC(=O)ON2C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C22H28N2O6/c1-21(2,3)29-20(28)23-14-22(11-7-4-8-12-22)13-17(25)30-24-18(26)15-9-5-6-10-16(15)19(24)27/h5-6,9-10H,4,7-8,11-14H2,1-3H3,(H,23,28)
InChIKeyJXEMTZUTOWRDSA-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.61
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate

(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate (PubChem CID 142436754) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
PubChem CID142436754
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)NCC1(CC(=O)ON2C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C22H28N2O6/c1-21(2,3)29-20(28)23-14-22(11-7-4-8-12-22)13-17(25)30-24-18(26)15-9-5-6-10-16(15)19(24)27/h5-6,9-10H,4,7-8,11-14H2,1-3H3,(H,23,28)
InChIKeyJXEMTZUTOWRDSA-UHFFFAOYSA-N
XLogP3.61
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate
CID 178195175
tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
CID 18430867
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
(1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170335608
methyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]methylamino]acetate
CID 139401080
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
(1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate
CID 101388898
tert-butyl N-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543113
(1,3-dioxoisoindol-2-yl) 1-methylcyclopentane-1-carboxylate
CID 142436740
benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate
CID 58271766
[1-(1,3-dioxoisoindol-2-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]methyl]pentan-3-yl]carbamic acid
CID 146629893

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate (CID 142436754) is (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate is CC(C)(C)OC(=O)NCC1(CC(=O)ON2C(=O)c3ccccc3C2=O)CCCCC1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?
The InChIKey is JXEMTZUTOWRDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-21(2,3)29-20(28)23-14-22(11-7-4-8-12-22)13-17(25)30-24-18(26)15-9-5-6-10-16(15)19(24)27/h5-6,9-10H,4,7-8,11-14H2,1-3H3,(H,23,28).
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?
(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate has a molecular weight of 416.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 142436754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).