tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate

C17H33N3O2 — CID 103699403

IUPACtert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate
SMILESCC(CNCC(C)(C)CCC#N)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O2/c1-14(11-19-13-17(5,6)9-8-10-18)12-20(7)15(21)22-16(2,3)4/h14,19H,8-9,11-13H2,1-7H3
InChIKeyCDXPWOSPIGNLQP-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.41
Rot. Bonds8

About tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 103699403) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID103699403
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate
SMILESCC(CNCC(C)(C)CCC#N)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O2/c1-14(11-19-13-17(5,6)9-8-10-18)12-20(7)15(21)22-16(2,3)4/h14,19H,8-9,11-13H2,1-7H3
InChIKeyCDXPWOSPIGNLQP-UHFFFAOYSA-N
XLogP3.41
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate
CID 103698954
tert-butyl N-[3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 107246629
tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
CID 103851687
tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 107442955
4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile
CID 115653859
tert-butyl N-[3-[(3-hydroxy-3-methylbutan-2-yl)amino]-2-methylpropyl]-N-methylcarbamate
CID 107246753
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 95620438
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716
tert-butyl N-methyl-N-[2-methyl-3-(oxolan-3-ylmethylamino)propyl]carbamate
CID 103897090

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate (CID 103699403) is tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate is CC(CNCC(C)(C)CCC#N)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is CDXPWOSPIGNLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-14(11-19-13-17(5,6)9-8-10-18)12-20(7)15(21)22-16(2,3)4/h14,19H,8-9,11-13H2,1-7H3.
What are the key properties of tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 311.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 103699403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).