propan-2-yl 3-imino-4-methylpentanoate

C9H17NO2 — CID 56980563

IUPACpropan-2-yl 3-imino-4-methylpentanoate
SMILES[H]/N=C(/CC(=O)OC(C)C)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)8(10)5-9(11)12-7(3)4/h6-7,10H,5H2,1-4H3/b10-8-
InChIKeyCUEVADINGOGHJN-NTMALXAHSA-N
MW171.24 g/mol
LogP2.00
Rot. Bonds4

About propan-2-yl 3-imino-4-methylpentanoate

propan-2-yl 3-imino-4-methylpentanoate (PubChem CID 56980563) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propan-2-yl 3-imino-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 3-imino-4-methylpentanoate
PubChem CID56980563
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropan-2-yl 3-imino-4-methylpentanoate
SMILES[H]/N=C(/CC(=O)OC(C)C)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)8(10)5-9(11)12-7(3)4/h6-7,10H,5H2,1-4H3/b10-8-
InChIKeyCUEVADINGOGHJN-NTMALXAHSA-N
XLogP2.00
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.00
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
Diisopropyl-iminoacetic acid
CID 90949713
Ethyl 3-fluoro-2-imino-4-methylpentanoate
CID 174619131
Butanoic acid, 2-ethyl-3-imino-, ethyl ester
CID 12399155
Methyl 2-imino-4-methylpentanoate
CID 16184520
Ethyl 3-imino-4-methylpentanoate
CID 21426789
Methyl 3-imino-2-methylpentanoate
CID 53872385
Pentan-3-yl 3-iminobutanoate
CID 53933937
2-Trimethylsilylethyl 3-imino-4-methylpentanoate
CID 53953140
Butyl 3-iminopentanoate
CID 54158789
Ethyl 3-imino-2-methylpentanoate
CID 54308795
Propan-2-yl 3-iminopentanoate
CID 54399333

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-imino-4-methylpentanoate?
The IUPAC name of propan-2-yl 3-imino-4-methylpentanoate (CID 56980563) is propan-2-yl 3-imino-4-methylpentanoate.
What is the SMILES notation for propan-2-yl 3-imino-4-methylpentanoate?
The canonical SMILES for propan-2-yl 3-imino-4-methylpentanoate is [H]/N=C(/CC(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl 3-imino-4-methylpentanoate?
The InChIKey is CUEVADINGOGHJN-NTMALXAHSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)8(10)5-9(11)12-7(3)4/h6-7,10H,5H2,1-4H3/b10-8-.
What are the key properties of propan-2-yl 3-imino-4-methylpentanoate?
propan-2-yl 3-imino-4-methylpentanoate has a molecular weight of 171.24 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-imino-4-methylpentanoate is sourced from PubChem (CID 56980563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).