tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate

C17H29N3O3 — CID 95620438

IUPACtert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate
SMILESC[C@H](CNC(=O)C1(C#N)CCCC1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-13(11-20(5)15(22)23-16(2,3)4)10-19-14(21)17(12-18)8-6-7-9-17/h13H,6-11H2,1-5H3,(H,19,21)/t13-/m1/s1
InChIKeyWHCNCBJYSQVHSY-CYBMUJFWSA-N
MW323.44 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 95620438) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID95620438
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate
SMILESC[C@H](CNC(=O)C1(C#N)CCCC1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-13(11-20(5)15(22)23-16(2,3)4)10-19-14(21)17(12-18)8-6-7-9-17/h13H,6-11H2,1-5H3,(H,19,21)/t13-/m1/s1
InChIKeyWHCNCBJYSQVHSY-CYBMUJFWSA-N
XLogP2.69
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
tert-butyl N-[(2R)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 124558232
tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide
CID 111117823
tert-butyl N-methyl-N-[2-methyl-3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699401
tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 103699403
tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 95620427
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-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117828
1-cyano-N-(4-methylpentyl)cyclopentane-1-carboxamide
CID 60738598
1-cyano-N-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]cyclopentane-1-carboxamide
CID 97228397
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117827

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate (CID 95620438) is tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate is C[C@H](CNC(=O)C1(C#N)CCCC1)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is WHCNCBJYSQVHSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-13(11-20(5)15(22)23-16(2,3)4)10-19-14(21)17(12-18)8-6-7-9-17/h13H,6-11H2,1-5H3,(H,19,21)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 323.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 95620438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).