tert-butyl 2-(heptan-2-ylamino)acetate

C13H27NO2 — CID 60680829

IUPACtert-butyl 2-(heptan-2-ylamino)acetate
SMILESCCCCCC(C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-6-7-8-9-11(2)14-10-12(15)16-13(3,4)5/h11,14H,6-10H2,1-5H3
InChIKeyXXUOQZHJTJXEBH-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.89
Rot. Bonds7

About tert-butyl 2-(heptan-2-ylamino)acetate

tert-butyl 2-(heptan-2-ylamino)acetate (PubChem CID 60680829) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is tert-butyl 2-(heptan-2-ylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(heptan-2-ylamino)acetate
PubChem CID60680829
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nametert-butyl 2-(heptan-2-ylamino)acetate
SMILESCCCCCC(C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-6-7-8-9-11(2)14-10-12(15)16-13(3,4)5/h11,14H,6-10H2,1-5H3
InChIKeyXXUOQZHJTJXEBH-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.89
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 N-[(2R)-heptan-2-yl]carbamate
CID 25171533
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 61498958
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912
tert-butyl 3-methyloctanoate
CID 118562795
butyl 2-(hexan-2-ylamino)acetate
CID 62198750
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
tert-butyl 3-(pentan-2-ylamino)propanoate
CID 46318488
tert-butyl N-[1-(hexan-2-ylamino)-2-methylpropan-2-yl]carbamate
CID 103788233
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983
tert-butyl 2-(octylamino)acetate
CID 78913453
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (3S)-3-aminodecanoate
CID 165357180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(heptan-2-ylamino)acetate?
The IUPAC name of tert-butyl 2-(heptan-2-ylamino)acetate (CID 60680829) is tert-butyl 2-(heptan-2-ylamino)acetate.
What is the SMILES notation for tert-butyl 2-(heptan-2-ylamino)acetate?
The canonical SMILES for tert-butyl 2-(heptan-2-ylamino)acetate is CCCCCC(C)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(heptan-2-ylamino)acetate?
The InChIKey is XXUOQZHJTJXEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-7-8-9-11(2)14-10-12(15)16-13(3,4)5/h11,14H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-(heptan-2-ylamino)acetate?
tert-butyl 2-(heptan-2-ylamino)acetate has a molecular weight of 229.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(heptan-2-ylamino)acetate is sourced from PubChem (CID 60680829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).