tert-butyl 2-(octylamino)acetate

C14H29NO2 — CID 78913453

IUPACtert-butyl 2-(octylamino)acetate
SMILESCCCCCCCCNCC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-5-6-7-8-9-10-11-15-12-13(16)17-14(2,3)4/h15H,5-12H2,1-4H3
InChIKeyYHWVUIOJVAYLSG-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.28
Rot. Bonds9

About tert-butyl 2-(octylamino)acetate

tert-butyl 2-(octylamino)acetate (PubChem CID 78913453) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is tert-butyl 2-(octylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(octylamino)acetate
PubChem CID78913453
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nametert-butyl 2-(octylamino)acetate
SMILESCCCCCCCCNCC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-5-6-7-8-9-10-11-15-12-13(16)17-14(2,3)4/h15H,5-12H2,1-4H3
InChIKeyYHWVUIOJVAYLSG-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3-bromopropylamino)acetate
CID 87746649
methyl 2-(hexylamino)acetate;hydrochloride
CID 141426324
tert-butyl 2-[(4-amino-4-oxobutyl)amino]acetate
CID 60864302
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54383502
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl 2-(4,4,4-trifluorobutylamino)acetate
CID 58330495
butyl 2-(octylamino)acetate
CID 115567498
tert-butyl 2-(pent-4-enylamino)acetate
CID 86171439
tert-butyl 2-[2-(methylamino)ethylamino]acetate
CID 59921864
tert-butyl octacosanoate
CID 174872722
tert-butyl N-[1-(heptylamino)-2-methylpropan-2-yl]carbamate
CID 107250019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(octylamino)acetate?
The IUPAC name of tert-butyl 2-(octylamino)acetate (CID 78913453) is tert-butyl 2-(octylamino)acetate.
What is the SMILES notation for tert-butyl 2-(octylamino)acetate?
The canonical SMILES for tert-butyl 2-(octylamino)acetate is CCCCCCCCNCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(octylamino)acetate?
The InChIKey is YHWVUIOJVAYLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-5-6-7-8-9-10-11-15-12-13(16)17-14(2,3)4/h15H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-(octylamino)acetate?
tert-butyl 2-(octylamino)acetate has a molecular weight of 243.39 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(octylamino)acetate is sourced from PubChem (CID 78913453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).