tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate

C15H31N3O3 — CID 107445309

IUPACtert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)N(CCNCCCC(N)=O)C(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-14(2,3)18(13(20)21-15(4,5)6)11-10-17-9-7-8-12(16)19/h17H,7-11H2,1-6H3,(H2,16,19)
InChIKeyMAQCJEQPOMPPOM-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.88
Rot. Bonds7

About tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate

tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate (PubChem CID 107445309) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate
PubChem CID107445309
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Nametert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)N(CCNCCCC(N)=O)C(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-14(2,3)18(13(20)21-15(4,5)6)11-10-17-9-7-8-12(16)19/h17H,7-11H2,1-6H3,(H2,16,19)
InChIKeyMAQCJEQPOMPPOM-UHFFFAOYSA-N
XLogP1.88
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate
CID 107445554
tert-butyl N-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]carbamate
CID 107444446
tert-butyl N-tert-butyl-N-[2-(cyclopropylmethylamino)ethyl]carbamate
CID 107444454
tert-butyl N-tert-butyl-N-[2-(2-methylsulfonylethylamino)ethyl]carbamate
CID 107445324
tert-butyl N-tert-butyl-N-[2-[[3-(cyclopropylamino)-3-oxopropyl]amino]ethyl]carbamate
CID 107445831
tert-butyl N-tert-butyl-N-[2-(tert-butylamino)ethyl]carbamate
CID 107444428
tert-butyl N-tert-butyl-N-[2-[(5-hydroxy-2,2-dimethylpentyl)amino]ethyl]carbamate
CID 106144008
tert-butyl N-tert-butyl-N-[2-(methoxyamino)ethyl]carbamate
CID 107445980
tert-butyl N-tert-butyl-N-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]carbamate
CID 107445830
tert-butyl N-tert-butyl-N-[2-(2-methoxypropylamino)ethyl]carbamate
CID 107446261
tert-butyl N-tert-butyl-N-[2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]carbamate
CID 106144990
tert-butyl N-tert-butyl-N-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]carbamate
CID 107446284

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate (CID 107445309) is tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate is CC(C)(C)OC(=O)N(CCNCCCC(N)=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate?
The InChIKey is MAQCJEQPOMPPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-14(2,3)18(13(20)21-15(4,5)6)11-10-17-9-7-8-12(16)19/h17H,7-11H2,1-6H3,(H2,16,19).
What are the key properties of tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate?
tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate has a molecular weight of 301.43 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate is sourced from PubChem (CID 107445309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).