methyl (2S)-2-methanimidoylbutanoate

C6H11NO2 — CID 174333241

IUPACmethyl (2S)-2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)OC
InChIInChI=1S/C6H11NO2/c1-3-5(4-7)6(8)9-2/h4-5,7H,3H2,1-2H3/b7-4+
InChIKeyUCQQAPMGBATIRA-QPJJXVBHSA-N
MW129.16 g/mol
LogP0.84
Rot. Bonds3

About methyl (2S)-2-methanimidoylbutanoate

methyl (2S)-2-methanimidoylbutanoate (PubChem CID 174333241) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is methyl (2S)-2-methanimidoylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methanimidoylbutanoate
PubChem CID174333241
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namemethyl (2S)-2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)OC
InChIInChI=1S/C6H11NO2/c1-3-5(4-7)6(8)9-2/h4-5,7H,3H2,1-2H3/b7-4+
InChIKeyUCQQAPMGBATIRA-QPJJXVBHSA-N
XLogP0.84
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.84
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 2-methanimidoylbutanoate
CID 90815324
(2S)-2-methanimidoylbutanoic acid;hydrochloride
CID 174755849
methyl 2-ethylpent-3-enoate
CID 154241001
ethane;methyl (Z,2R)-2-ethyl-4-hydroxy-4-methoxybut-3-enoate;zinc
CID 146163625
2-(hydroxymethyl)-3-iminopropanamide
CID 123742041
2-methanimidoylhexanoic acid
CID 54460602
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
ethyl (2R)-2-cyano-3-iminopropanoate
CID 7070584
[(4S)-4-methanimidoyl-2,3-dimethylhexan-2-yl] carbamate
CID 174590998
methyl 2-ethyl-5-oxopentanoate
CID 10997312
ethyl 4-imino-3-oxobutanoate
CID 91505562

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methanimidoylbutanoate?
The IUPAC name of methyl (2S)-2-methanimidoylbutanoate (CID 174333241) is methyl (2S)-2-methanimidoylbutanoate.
What is the SMILES notation for methyl (2S)-2-methanimidoylbutanoate?
The canonical SMILES for methyl (2S)-2-methanimidoylbutanoate is [H]/N=C/C(CC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-methanimidoylbutanoate?
The InChIKey is UCQQAPMGBATIRA-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-5(4-7)6(8)9-2/h4-5,7H,3H2,1-2H3/b7-4+.
What are the key properties of methyl (2S)-2-methanimidoylbutanoate?
methyl (2S)-2-methanimidoylbutanoate has a molecular weight of 129.16 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methanimidoylbutanoate is sourced from PubChem (CID 174333241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).