butyl 3-imino-2-methylbutanoate

C9H17NO2 — CID 91160034

IUPACbutyl 3-imino-2-methylbutanoate
SMILES[H]/N=C(\C)C(C)C(=O)OCCCC
InChIInChI=1S/C9H17NO2/c1-4-5-6-12-9(11)7(2)8(3)10/h7,10H,4-6H2,1-3H3/b10-8+
InChIKeyBNEZAVOAEJBASJ-CSKARUKUSA-N
MW171.24 g/mol
LogP2.01
Rot. Bonds5

About butyl 3-imino-2-methylbutanoate

butyl 3-imino-2-methylbutanoate (PubChem CID 91160034) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is butyl 3-imino-2-methylbutanoate.

Molecular Properties

Compound Namebutyl 3-imino-2-methylbutanoate
PubChem CID91160034
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namebutyl 3-imino-2-methylbutanoate
SMILES[H]/N=C(\C)C(C)C(=O)OCCCC
InChIInChI=1S/C9H17NO2/c1-4-5-6-12-9(11)7(2)8(3)10/h7,10H,4-6H2,1-3H3/b10-8+
InChIKeyBNEZAVOAEJBASJ-CSKARUKUSA-N
XLogP2.01
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-iminobutanoate
CID 319843
Ethyl 3-ethyl-2-iminopentanoate
CID 57118574
Diisopropyl-iminoacetic acid
CID 90949713
Propan-2-yl 3-imino-2-(trifluoromethyl)butanoate
CID 54144597
Ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate
CID 54299654
Ethyl 2-methyl-3-methyliminobutanoate
CID 12399141
Butanoic acid, 2-ethyl-3-imino-, ethyl ester
CID 12399155
Ethyl iminobutyrate
CID 12642259
Ethyl 3-imino-2-methylbutanoate
CID 13416748
Methyl 2-imino-3-methylbutanoate
CID 16184518
Butyl 3-iminobutanoate
CID 21426778
Ethyl 3-imino-4-methylpentanoate
CID 21426789

Frequently Asked Questions

What is the IUPAC name of butyl 3-imino-2-methylbutanoate?
The IUPAC name of butyl 3-imino-2-methylbutanoate (CID 91160034) is butyl 3-imino-2-methylbutanoate.
What is the SMILES notation for butyl 3-imino-2-methylbutanoate?
The canonical SMILES for butyl 3-imino-2-methylbutanoate is [H]/N=C(\C)C(C)C(=O)OCCCC.
What is the InChIKey of butyl 3-imino-2-methylbutanoate?
The InChIKey is BNEZAVOAEJBASJ-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-12-9(11)7(2)8(3)10/h7,10H,4-6H2,1-3H3/b10-8+.
What are the key properties of butyl 3-imino-2-methylbutanoate?
butyl 3-imino-2-methylbutanoate has a molecular weight of 171.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-imino-2-methylbutanoate is sourced from PubChem (CID 91160034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).