tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate

C12H23N3O2 — CID 130604565

IUPACtert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate
SMILESCCNC(C#N)C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O2/c1-6-14-10(7-13)9(2)8-15-11(16)17-12(3,4)5/h9-10,14H,6,8H2,1-5H3,(H,15,16)
InChIKeyCRPHALLTPUFYRU-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.65
Rot. Bonds5

About tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate

tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate (PubChem CID 130604565) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate
PubChem CID130604565
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Nametert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate
SMILESCCNC(C#N)C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O2/c1-6-14-10(7-13)9(2)8-15-11(16)17-12(3,4)5/h9-10,14H,6,8H2,1-5H3,(H,15,16)
InChIKeyCRPHALLTPUFYRU-UHFFFAOYSA-N
XLogP1.65
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate
CID 107443028
(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170324180
methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170380400
tert-butyl N-[(2R)-2-amino-3-methylpentyl]carbamate
CID 87428615
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate
CID 75365792
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[4-amino-3-(ethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate
CID 107443031
tert-butyl N-[3-methyl-2-(propylamino)butyl]carbamate
CID 107254098
tert-butyl N-[2-(2-methylbutylamino)propyl]carbamate
CID 103389833
tert-butyl N-[2-(3-methylpentan-2-ylamino)butyl]carbamate
CID 107251188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate (CID 130604565) is tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate is CCNC(C#N)C(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate?
The InChIKey is CRPHALLTPUFYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-6-14-10(7-13)9(2)8-15-11(16)17-12(3,4)5/h9-10,14H,6,8H2,1-5H3,(H,15,16).
What are the key properties of tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate?
tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate is sourced from PubChem (CID 130604565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).