propyl 3-imino-2-methylpentanoate

C9H17NO2 — CID 91317605

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

About propyl 3-imino-2-methylpentanoate

propyl 3-imino-2-methylpentanoate (PubChem CID 91317605) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propyl 3-imino-2-methylpentanoate.

Molecular Properties

Compound Namepropyl 3-imino-2-methylpentanoate
PubChem CID91317605
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropyl 3-imino-2-methylpentanoate
SMILES[H]/N=C(\CC)C(C)C(=O)OCCC
InChIInChI=1S/C9H17NO2/c1-4-6-12-9(11)7(3)8(10)5-2/h7,10H,4-6H2,1-3H3/b10-8+
InChIKeyRZDHJTPOAZLXDT-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': '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 propyl 3-imino-2-methylpentanoate?
The IUPAC name of propyl 3-imino-2-methylpentanoate (CID 91317605) is propyl 3-imino-2-methylpentanoate.
What is the SMILES notation for propyl 3-imino-2-methylpentanoate?
The canonical SMILES for propyl 3-imino-2-methylpentanoate is [H]/N=C(\CC)C(C)C(=O)OCCC.
What is the InChIKey of propyl 3-imino-2-methylpentanoate?
The InChIKey is RZDHJTPOAZLXDT-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-12-9(11)7(3)8(10)5-2/h7,10H,4-6H2,1-3H3/b10-8+.
What are the key properties of propyl 3-imino-2-methylpentanoate?
propyl 3-imino-2-methylpentanoate 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 propyl 3-imino-2-methylpentanoate is sourced from PubChem (CID 91317605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).