tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate

C20H29N3O3 — CID 168827102

IUPACtert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
SMILESCNc1ccc2c(c1)C(=O)N([C@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)22-15-6-5-7-16(10-15)23-12-13-8-9-14(21-4)11-17(13)18(23)24/h8-9,11,15-16,21H,5-7,10,12H2,1-4H3,(H,22,25)/t15-,16+/m1/s1
InChIKeyIVEILAWWXKBZRS-CVEARBPZSA-N
MW359.47 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate (PubChem CID 168827102) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
PubChem CID168827102
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
SMILESCNc1ccc2c(c1)C(=O)N([C@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)22-15-6-5-7-16(10-15)23-12-13-8-9-14(21-4)11-17(13)18(23)24/h8-9,11,15-16,21H,5-7,10,12H2,1-4H3,(H,22,25)/t15-,16+/m1/s1
InChIKeyIVEILAWWXKBZRS-CVEARBPZSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate
CID 168799328
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-(4-acetamidoanilino)cyclohexyl]carbamate
CID 113247856
tert-butyl N-[3-(4-ethylanilino)cyclohexyl]carbamate
CID 103720022
tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
CID 103719979
tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate
CID 70920720
tert-butyl N-[(1R,3S)-3-(2-methoxyphenyl)cyclohexyl]carbamate
CID 139378064
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate
CID 124675025
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
CID 118227254
tert-butyl N-[(1R,3S)-3-(5-amino-2-methylphenyl)cyclohexyl]carbamate
CID 125450247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate (CID 168827102) is tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate is CNc1ccc2c(c1)C(=O)N([C@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate?
The InChIKey is IVEILAWWXKBZRS-CVEARBPZSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)22-15-6-5-7-16(10-15)23-12-13-8-9-14(21-4)11-17(13)18(23)24/h8-9,11,15-16,21H,5-7,10,12H2,1-4H3,(H,22,25)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate has a molecular weight of 359.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 168827102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).