methyl 2-butoxycarbonyliminopropanoate

C9H15NO4 — CID 56993207

IUPACmethyl 2-butoxycarbonyliminopropanoate
SMILESCCCCOC(=O)N=C(C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-4-5-6-14-9(12)10-7(2)8(11)13-3/h4-6H2,1-3H3
InChIKeyKCLRNMAFKGEQPS-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.56
Rot. Bonds4

About methyl 2-butoxycarbonyliminopropanoate

methyl 2-butoxycarbonyliminopropanoate (PubChem CID 56993207) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 2-butoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 2-butoxycarbonyliminopropanoate
PubChem CID56993207
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 2-butoxycarbonyliminopropanoate
SMILESCCCCOC(=O)N=C(C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-4-5-6-14-9(12)10-7(2)8(11)13-3/h4-6H2,1-3H3
InChIKeyKCLRNMAFKGEQPS-UHFFFAOYSA-N
XLogP1.56
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-ethoxycarbonyliminopropanoate
CID 56989318
Methyl 2-methoxycarbonyliminopropanoate
CID 57054474
Ethyl 2-methoxycarbonyliminopropanoate
CID 57060473
Methyl 2-ethoxycarbonyliminopropanoate
CID 57155556
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 57320849
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123501230
Propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123915598
Methyl 4-ethoxycarbonyliminopentanoate
CID 163896162
methyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate
CID 10703969
ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 126579783
ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate
CID 177391203

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxycarbonyliminopropanoate?
The IUPAC name of methyl 2-butoxycarbonyliminopropanoate (CID 56993207) is methyl 2-butoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 2-butoxycarbonyliminopropanoate?
The canonical SMILES for methyl 2-butoxycarbonyliminopropanoate is CCCCOC(=O)N=C(C)C(=O)OC.
What is the InChIKey of methyl 2-butoxycarbonyliminopropanoate?
The InChIKey is KCLRNMAFKGEQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-5-6-14-9(12)10-7(2)8(11)13-3/h4-6H2,1-3H3.
What are the key properties of methyl 2-butoxycarbonyliminopropanoate?
methyl 2-butoxycarbonyliminopropanoate has a molecular weight of 201.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxycarbonyliminopropanoate is sourced from PubChem (CID 56993207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).