tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate

C20H26N2O4 — CID 23298141

IUPACtert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H26N2O4/c1-20(2,3)26-19(25)21-14-10-8-13(9-11-14)12-22-17(23)15-6-4-5-7-16(15)18(22)24/h4-7,13-14H,8-12H2,1-3H3,(H,21,25)
InChIKeyJCOXNNQYKUFUFH-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate

tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate (PubChem CID 23298141) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
PubChem CID23298141
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nametert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H26N2O4/c1-20(2,3)26-19(25)21-14-10-8-13(9-11-14)12-22-17(23)15-6-4-5-7-16(15)18(22)24/h4-7,13-14H,8-12H2,1-3H3,(H,21,25)
InChIKeyJCOXNNQYKUFUFH-UHFFFAOYSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
9H-fluoren-9-ylmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 157383915
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
benzyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 23447304
tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 72736382
tert-butyl N-[4-[[(2-phenylcyclopropyl)amino]methyl]cyclohexyl]carbamate
CID 77144961
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[4-(2,3-dihydro-1H-inden-2-ylamino)cyclohexyl]carbamate;ethane
CID 91059787
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl N-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate
CID 69256652

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate (CID 23298141) is tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate?
The InChIKey is JCOXNNQYKUFUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-20(2,3)26-19(25)21-14-10-8-13(9-11-14)12-22-17(23)15-6-4-5-7-16(15)18(22)24/h4-7,13-14H,8-12H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 23298141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).