4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate

C14H28N2O3 — CID 59765877

IUPAC4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate
SMILESCC(C)(C)NC(=O)NCCCCOC(=O)C(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-13(2,3)11(17)19-10-8-7-9-15-12(18)16-14(4,5)6/h7-10H2,1-6H3,(H2,15,16,18)
InChIKeyAKUCIERWVYBZEI-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.45
Rot. Bonds5

About 4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate

4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate (PubChem CID 59765877) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate
PubChem CID59765877
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate
SMILESCC(C)(C)NC(=O)NCCCCOC(=O)C(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-13(2,3)11(17)19-10-8-7-9-15-12(18)16-14(4,5)6/h7-10H2,1-6H3,(H2,15,16,18)
InChIKeyAKUCIERWVYBZEI-UHFFFAOYSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
1-tert-butyl-3-hexylurea
CID 115571487
tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 169035406
2-(tert-butylcarbamoylamino)ethyl carbamate
CID 116657528
1-tert-butyl-3-(3-chloropropyl)urea
CID 108896882
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate
CID 134504834
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
1-[3-(4-aminocyclohexyl)oxypropyl]-3-tert-butylurea
CID 63870429

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate?
The IUPAC name of 4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate (CID 59765877) is 4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate is CC(C)(C)NC(=O)NCCCCOC(=O)C(C)(C)C.
What is the InChIKey of 4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate?
The InChIKey is AKUCIERWVYBZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-13(2,3)11(17)19-10-8-7-9-15-12(18)16-14(4,5)6/h7-10H2,1-6H3,(H2,15,16,18).
What are the key properties of 4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate?
4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate has a molecular weight of 272.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59765877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).