ethyl 3-carbamoylimino-2-methylpentanoate

C9H16N2O3 — CID 57039700

IUPACethyl 3-carbamoylimino-2-methylpentanoate
SMILESCCOC(=O)C(C)C(CC)=NC(N)=O
InChIInChI=1S/C9H16N2O3/c1-4-7(11-9(10)13)6(3)8(12)14-5-2/h6H,4-5H2,1-3H3,(H2,10,13)
InChIKeyNXDKTRLTTAYLOL-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.12
Rot. Bonds4

About ethyl 3-carbamoylimino-2-methylpentanoate

ethyl 3-carbamoylimino-2-methylpentanoate (PubChem CID 57039700) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl 3-carbamoylimino-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-carbamoylimino-2-methylpentanoate
PubChem CID57039700
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl 3-carbamoylimino-2-methylpentanoate
SMILESCCOC(=O)C(C)C(CC)=NC(N)=O
InChIInChI=1S/C9H16N2O3/c1-4-7(11-9(10)13)6(3)8(12)14-5-2/h6H,4-5H2,1-3H3,(H2,10,13)
InChIKeyNXDKTRLTTAYLOL-UHFFFAOYSA-N
XLogP1.12
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-imino-4-methylpentanoate
CID 21426789
Ethyl 3-imino-2-methylpentanoate
CID 54308795
Propan-2-yl 3-imino-4-methylpentanoate
CID 56980563
Ethyl 2-methyl-3-methyliminopentanoate
CID 56980856
Ethyl 3-imino-2,4,4-trimethylpentanoate
CID 57046938
Ethyl 3-cyanoimino-2,4-dimethylpentanoate
CID 57066416
Ethyl 3-cyanoimino-2,4,4-trimethylpentanoate
CID 57168154
Butyl 3-imino-2-methylpentanoate
CID 91070180
Ethyl 4-ethylimino-2-methylpentanoate
CID 91303916
Propyl 3-imino-2-methylpentanoate
CID 91317605
Propyl 2-ethyl-3-iminopentanoate
CID 123702273
Ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate
CID 123819996

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoylimino-2-methylpentanoate?
The IUPAC name of ethyl 3-carbamoylimino-2-methylpentanoate (CID 57039700) is ethyl 3-carbamoylimino-2-methylpentanoate.
What is the SMILES notation for ethyl 3-carbamoylimino-2-methylpentanoate?
The canonical SMILES for ethyl 3-carbamoylimino-2-methylpentanoate is CCOC(=O)C(C)C(CC)=NC(N)=O.
What is the InChIKey of ethyl 3-carbamoylimino-2-methylpentanoate?
The InChIKey is NXDKTRLTTAYLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-7(11-9(10)13)6(3)8(12)14-5-2/h6H,4-5H2,1-3H3,(H2,10,13).
What are the key properties of ethyl 3-carbamoylimino-2-methylpentanoate?
ethyl 3-carbamoylimino-2-methylpentanoate has a molecular weight of 200.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoylimino-2-methylpentanoate is sourced from PubChem (CID 57039700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).