2-methylpropyl (2S)-3-imino-2-methylpropanoate

C8H15NO2 — CID 163685668

IUPAC2-methylpropyl (2S)-3-imino-2-methylpropanoate
SMILES[H]/N=C/[C@H](C)C(=O)OCC(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)5-11-8(10)7(3)4-9/h4,6-7,9H,5H2,1-3H3/b9-4+/t7-/m0/s1
InChIKeyJOQTZJQKNYPSKI-FGROQZRYSA-N
MW157.21 g/mol
LogP1.47
Rot. Bonds4

About 2-methylpropyl (2S)-3-imino-2-methylpropanoate

2-methylpropyl (2S)-3-imino-2-methylpropanoate (PubChem CID 163685668) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-methylpropyl (2S)-3-imino-2-methylpropanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-3-imino-2-methylpropanoate
PubChem CID163685668
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-methylpropyl (2S)-3-imino-2-methylpropanoate
SMILES[H]/N=C/[C@H](C)C(=O)OCC(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)5-11-8(10)7(3)4-9/h4,6-7,9H,5H2,1-3H3/b9-4+/t7-/m0/s1
InChIKeyJOQTZJQKNYPSKI-FGROQZRYSA-N
XLogP1.47
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.47
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

Diethyl 2-methanimidoylpropanedioate
CID 7318917
Ethyl 3-iminopropanoate
CID 22749237
Ethoxycarbonylpropio amide
CID 53757951
Ethyl 3-imino-2-methylpropanoate
CID 54550112
Ethyl-3-iminopropionate hydrochloride
CID 22749236
(3-Imino-2,2-dimethylpropyl) 2-methylpropanoate
CID 23064745
Butyl 3-imino-2-methylpropanoate
CID 53647701
Methyl 3-imino-2-methylpropanoate
CID 53852807
Butyl 2-cyano-3-iminopropanoate
CID 53970772
Ethyl 2-methanimidoyl-3-methylbutanoate
CID 54079362
2-Methylpropyl 2-cyano-3-iminopropanoate
CID 54119748
Propyl 3-iminopropanoate
CID 54416384

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-3-imino-2-methylpropanoate?
The IUPAC name of 2-methylpropyl (2S)-3-imino-2-methylpropanoate (CID 163685668) is 2-methylpropyl (2S)-3-imino-2-methylpropanoate.
What is the SMILES notation for 2-methylpropyl (2S)-3-imino-2-methylpropanoate?
The canonical SMILES for 2-methylpropyl (2S)-3-imino-2-methylpropanoate is [H]/N=C/[C@H](C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2S)-3-imino-2-methylpropanoate?
The InChIKey is JOQTZJQKNYPSKI-FGROQZRYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)5-11-8(10)7(3)4-9/h4,6-7,9H,5H2,1-3H3/b9-4+/t7-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-3-imino-2-methylpropanoate?
2-methylpropyl (2S)-3-imino-2-methylpropanoate has a molecular weight of 157.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-3-imino-2-methylpropanoate is sourced from PubChem (CID 163685668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).