propan-2-yl 3-propan-2-yliminopropanoate

C9H17NO2 — CID 90687682

IUPACpropan-2-yl 3-propan-2-yliminopropanoate
SMILESCC(C)/N=C/CC(=O)OC(C)C
InChIInChI=1S/C9H17NO2/c1-7(2)10-6-5-9(11)12-8(3)4/h6-8H,5H2,1-4H3/b10-6+
InChIKeyBDIGNJTZCJERBE-UXBLZVDNSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds4

About propan-2-yl 3-propan-2-yliminopropanoate

propan-2-yl 3-propan-2-yliminopropanoate (PubChem CID 90687682) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propan-2-yl 3-propan-2-yliminopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-propan-2-yliminopropanoate
PubChem CID90687682
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropan-2-yl 3-propan-2-yliminopropanoate
SMILESCC(C)/N=C/CC(=O)OC(C)C
InChIInChI=1S/C9H17NO2/c1-7(2)10-6-5-9(11)12-8(3)4/h6-8H,5H2,1-4H3/b10-6+
InChIKeyBDIGNJTZCJERBE-UXBLZVDNSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-ethyliminopropanoate
CID 7838994
Ethyl 3-methyliminopropanoate
CID 18322596
Propan-2-yl 4-tert-butyliminobutanoate
CID 23460804
Ethyl 3-cyclopropyliminopropanoate
CID 54072714
ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate
CID 54160225
Ethyl 3-(1-acetyloxypropan-2-ylimino)propanoate
CID 54160226
Ethyl 3-butyliminopropanoate
CID 54181998
Ethyl 3-tert-butylimino-2-methylpropanoate
CID 57271207
Ethyl 2-methyl-3-propyliminopropanoate
CID 57319007
Ethyl 2-methyl-3-(2-methylpropylimino)propanoate
CID 90742363
Propyl 3-tert-butylimino-2-methylpropanoate
CID 91113758
tert-butyl (3R)-3-(2-methoxypropylideneamino)butanoate
CID 132071228

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-propan-2-yliminopropanoate?
The IUPAC name of propan-2-yl 3-propan-2-yliminopropanoate (CID 90687682) is propan-2-yl 3-propan-2-yliminopropanoate.
What is the SMILES notation for propan-2-yl 3-propan-2-yliminopropanoate?
The canonical SMILES for propan-2-yl 3-propan-2-yliminopropanoate is CC(C)/N=C/CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-propan-2-yliminopropanoate?
The InChIKey is BDIGNJTZCJERBE-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)10-6-5-9(11)12-8(3)4/h6-8H,5H2,1-4H3/b10-6+.
What are the key properties of propan-2-yl 3-propan-2-yliminopropanoate?
propan-2-yl 3-propan-2-yliminopropanoate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-propan-2-yliminopropanoate is sourced from PubChem (CID 90687682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).