methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate

C12H23NO2 — CID 10856827

IUPACmethyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)/N=C/C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(2)7-10(11(14)15-6)13-8-12(3,4)5/h8-10H,7H2,1-6H3/b13-8+/t10-/m0/s1
InChIKeyRNJRKSLWUHVDKR-XNFYSYIQSA-N
MW213.32 g/mol
LogP2.69
Rot. Bonds4

About methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate

methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate (PubChem CID 10856827) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate
PubChem CID10856827
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)/N=C/C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(2)7-10(11(14)15-6)13-8-12(3,4)5/h8-10H,7H2,1-6H3/b13-8+/t10-/m0/s1
InChIKeyRNJRKSLWUHVDKR-XNFYSYIQSA-N
XLogP2.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.69
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

methyl (2S)-2-isocyanato-4-methylpentanoate
CID 7019163
methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate
CID 122203369
methyl (2R)-2-isocyanato-4-methylpentanoate
CID 7016235
Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester
CID 2759884
4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
4-(2-methylpropyl)-4H-1,3-oxazol-5-one
CID 53758554
methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 58676550
methyl (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 58676556
Tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate
CID 58933957
2-[N-(Methylmethylene)amino]-4methylpentanoic acid, tert-butyl ester
CID 58934007
Methyl 3-methyl-2-(2-methylpropylideneamino)butanoate
CID 85106742
2-Methylpropyl 2-(ethylideneamino)-4-methylpentanoate
CID 91081013

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate (CID 10856827) is methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)/N=C/C(C)(C)C.
What is the InChIKey of methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate?
The InChIKey is RNJRKSLWUHVDKR-XNFYSYIQSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)7-10(11(14)15-6)13-8-12(3,4)5/h8-10H,7H2,1-6H3/b13-8+/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate?
methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate has a molecular weight of 213.32 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate is sourced from PubChem (CID 10856827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).