cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate

C22H28N2O6 — CID 178195175

IUPACcis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCC[C@H]1C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H28N2O6/c1-22(2,3)29-21(28)23-17-13-7-5-4-6-12-16(17)20(27)30-24-18(25)14-10-8-9-11-15(14)19(24)26/h8-11,16-17H,4-7,12-13H2,1-3H3,(H,23,28)/t16-,17+/m1/s1
InChIKeyDNKPAVDZHZVKAU-SJORKVTESA-N
MW416.47 g/mol
LogP3.60
Rot. Bonds3

About cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate

cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate (PubChem CID 178195175) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate.

Molecular Properties

Compound Namecis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate
PubChem CID178195175
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namecis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCC[C@H]1C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H28N2O6/c1-22(2,3)29-21(28)23-17-13-7-5-4-6-12-16(17)20(27)30-24-18(25)14-10-8-9-11-15(14)19(24)26/h8-11,16-17H,4-7,12-13H2,1-3H3,(H,23,28)/t16-,17+/m1/s1
InChIKeyDNKPAVDZHZVKAU-SJORKVTESA-N
XLogP3.60
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170335608
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 178195158
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate
CID 96535204
tert-butyl N-[4-(1,3-dioxoisoindol-2-yl)piperidin-3-yl]carbamate
CID 131732939
(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 142436754

Frequently Asked Questions

What is the IUPAC name of cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate?
The IUPAC name of cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate (CID 178195175) is cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate.
What is the SMILES notation for cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate?
The canonical SMILES for cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCCC[C@H]1C(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate?
The InChIKey is DNKPAVDZHZVKAU-SJORKVTESA-N. The full InChI is InChI=1S/C22H28N2O6/c1-22(2,3)29-21(28)23-17-13-7-5-4-6-12-16(17)20(27)30-24-18(25)14-10-8-9-11-15(14)19(24)26/h8-11,16-17H,4-7,12-13H2,1-3H3,(H,23,28)/t16-,17+/m1/s1.
What are the key properties of cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate?
cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate is sourced from PubChem (CID 178195175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).