butyl 2-(methylamino)-2-oxoacetate

C7H13NO3 — CID 88818995

IUPACbutyl 2-(methylamino)-2-oxoacetate
SMILESCCCCOC(=O)C(=O)NC
InChIInChI=1S/C7H13NO3/c1-3-4-5-11-7(10)6(9)8-2/h3-5H2,1-2H3,(H,8,9)
InChIKeyMFDZUKXJKXDNMS-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.08
Rot. Bonds3

About butyl 2-(methylamino)-2-oxoacetate

butyl 2-(methylamino)-2-oxoacetate (PubChem CID 88818995) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is butyl 2-(methylamino)-2-oxoacetate.

Molecular Properties

Compound Namebutyl 2-(methylamino)-2-oxoacetate
PubChem CID88818995
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Namebutyl 2-(methylamino)-2-oxoacetate
SMILESCCCCOC(=O)C(=O)NC
InChIInChI=1S/C7H13NO3/c1-3-4-5-11-7(10)6(9)8-2/h3-5H2,1-2H3,(H,8,9)
InChIKeyMFDZUKXJKXDNMS-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.08
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

acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
dibutyl 2,5-dioxohexanedioate
CID 90415648
butyl 2-oxo-2-(2-prop-2-enoylhydrazinyl)acetate
CID 23310975
hexyl 2-oxo-2-(propylamino)acetate
CID 6420423
ditridecyl oxalate
CID 18377796
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
butyl 2-hydroxyprop-2-enoate
CID 18317140
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl 3-bromo-2-oxopropanoate
CID 23332070
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670

Frequently Asked Questions

What is the IUPAC name of butyl 2-(methylamino)-2-oxoacetate?
The IUPAC name of butyl 2-(methylamino)-2-oxoacetate (CID 88818995) is butyl 2-(methylamino)-2-oxoacetate.
What is the SMILES notation for butyl 2-(methylamino)-2-oxoacetate?
The canonical SMILES for butyl 2-(methylamino)-2-oxoacetate is CCCCOC(=O)C(=O)NC.
What is the InChIKey of butyl 2-(methylamino)-2-oxoacetate?
The InChIKey is MFDZUKXJKXDNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-4-5-11-7(10)6(9)8-2/h3-5H2,1-2H3,(H,8,9).
What are the key properties of butyl 2-(methylamino)-2-oxoacetate?
butyl 2-(methylamino)-2-oxoacetate has a molecular weight of 159.19 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(methylamino)-2-oxoacetate is sourced from PubChem (CID 88818995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).