ethyl 2-(octan-2-ylamino)-2-oxoacetate

C12H23NO3 — CID 4778009

IUPACethyl 2-(octan-2-ylamino)-2-oxoacetate
SMILESCCCCCCC(C)NC(=O)C(=O)OCC
InChIInChI=1S/C12H23NO3/c1-4-6-7-8-9-10(3)13-11(14)12(15)16-5-2/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyUUVDPNSEODIIPA-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.02
Rot. Bonds7

About ethyl 2-(octan-2-ylamino)-2-oxoacetate

ethyl 2-(octan-2-ylamino)-2-oxoacetate (PubChem CID 4778009) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 2-(octan-2-ylamino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(octan-2-ylamino)-2-oxoacetate
PubChem CID4778009
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 2-(octan-2-ylamino)-2-oxoacetate
SMILESCCCCCCC(C)NC(=O)C(=O)OCC
InChIInChI=1S/C12H23NO3/c1-4-6-7-8-9-10(3)13-11(14)12(15)16-5-2/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyUUVDPNSEODIIPA-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-2-methoxyacetamide
CID 936430
Acetic acid pentadecylcarbamoylmethyl ester
CID 11088732
Ethyl (cyclohexylamino)(oxo)acetate
CID 3412789
Ethyl 2-(cyclopentylamino)-2-oxoacetate
CID 3413433
Oxalic acid, monoamide, n-butyl-, ethyl ester
CID 3412787
Ethyl 2-(hexanoylamino)propanoate
CID 21954222
N'-decyl-3-oxapentane-1,5-diamide
CID 87580811
n-Octyl diglycolamide
CID 129831471
Ethyl 2-((4,4-difluorocyclohexyl)amino)-2-oxoacetate
CID 164512562
ethyl [N-(2-ethylhexyl)carbamoyl]formate
CID 2914761
(N-cyclohexylcarbamoyl)methyl acetate
CID 717378
N-cyclohexyl-2-ethoxyacetamide
CID 4141421

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(octan-2-ylamino)-2-oxoacetate?
The IUPAC name of ethyl 2-(octan-2-ylamino)-2-oxoacetate (CID 4778009) is ethyl 2-(octan-2-ylamino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(octan-2-ylamino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(octan-2-ylamino)-2-oxoacetate is CCCCCCC(C)NC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(octan-2-ylamino)-2-oxoacetate?
The InChIKey is UUVDPNSEODIIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-6-7-8-9-10(3)13-11(14)12(15)16-5-2/h10H,4-9H2,1-3H3,(H,13,14).
What are the key properties of ethyl 2-(octan-2-ylamino)-2-oxoacetate?
ethyl 2-(octan-2-ylamino)-2-oxoacetate has a molecular weight of 229.32 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(octan-2-ylamino)-2-oxoacetate is sourced from PubChem (CID 4778009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).