butyl 3-imino-2-methylpentanoate

C10H19NO2 — CID 91070180

IUPACbutyl 3-imino-2-methylpentanoate
SMILES[H]/N=C(\CC)C(C)C(=O)OCCCC
InChIInChI=1S/C10H19NO2/c1-4-6-7-13-10(12)8(3)9(11)5-2/h8,11H,4-7H2,1-3H3/b11-9+
InChIKeyMBDXOJZYEFESMP-PKNBQFBNSA-N
MW185.27 g/mol
LogP2.40
Rot. Bonds6

About butyl 3-imino-2-methylpentanoate

butyl 3-imino-2-methylpentanoate (PubChem CID 91070180) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is butyl 3-imino-2-methylpentanoate.

Molecular Properties

Compound Namebutyl 3-imino-2-methylpentanoate
PubChem CID91070180
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namebutyl 3-imino-2-methylpentanoate
SMILES[H]/N=C(\CC)C(C)C(=O)OCCCC
InChIInChI=1S/C10H19NO2/c1-4-6-7-13-10(12)8(3)9(11)5-2/h8,11H,4-7H2,1-3H3/b11-9+
InChIKeyMBDXOJZYEFESMP-PKNBQFBNSA-N
XLogP2.40
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.40
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-ethyl-2-iminopentanoate
CID 57118574
Ethyl 3-fluoro-2-imino-4-methylpentanoate
CID 174619131
Ethyl 2-diazo-4-methylpentanoate
CID 85840747
ethyl (3E)-3-methoxyimino-4,4-dimethylpentanoate
CID 164673152
Butanoic acid, 2-ethyl-3-imino-, ethyl ester
CID 12399155
Ethyl 3-imino-2-methylbutanoate
CID 13416748
Methyl 2-imino-4-methylpentanoate
CID 16184520
Ethyl 3-imino-4-methylpentanoate
CID 21426789
Ethyl 3-iminopentanoate
CID 21426798
Ethyl 2-iminocyclopentanecarboxylate
CID 23344256
Ethyl 4,4-dicyano-3-iminobutanoate
CID 26916641
2-Pentoxyethyl 3-iminobutanoate
CID 53787155

Frequently Asked Questions

What is the IUPAC name of butyl 3-imino-2-methylpentanoate?
The IUPAC name of butyl 3-imino-2-methylpentanoate (CID 91070180) is butyl 3-imino-2-methylpentanoate.
What is the SMILES notation for butyl 3-imino-2-methylpentanoate?
The canonical SMILES for butyl 3-imino-2-methylpentanoate is [H]/N=C(\CC)C(C)C(=O)OCCCC.
What is the InChIKey of butyl 3-imino-2-methylpentanoate?
The InChIKey is MBDXOJZYEFESMP-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-6-7-13-10(12)8(3)9(11)5-2/h8,11H,4-7H2,1-3H3/b11-9+.
What are the key properties of butyl 3-imino-2-methylpentanoate?
butyl 3-imino-2-methylpentanoate has a molecular weight of 185.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-imino-2-methylpentanoate is sourced from PubChem (CID 91070180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).