methyl (2S)-2-(butylideneamino)-4-methylpentanoate

C11H21NO2 — CID 24805671

IUPACmethyl (2S)-2-(butylideneamino)-4-methylpentanoate
SMILESCCC/C=N/[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C11H21NO2/c1-5-6-7-12-10(8-9(2)3)11(13)14-4/h7,9-10H,5-6,8H2,1-4H3/b12-7+/t10-/m0/s1
InChIKeyNJFMDGJPVCAKHZ-QVIVLVACSA-N
MW199.29 g/mol
LogP2.44
Rot. Bonds6

About methyl (2S)-2-(butylideneamino)-4-methylpentanoate

methyl (2S)-2-(butylideneamino)-4-methylpentanoate (PubChem CID 24805671) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl (2S)-2-(butylideneamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(butylideneamino)-4-methylpentanoate
PubChem CID24805671
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl (2S)-2-(butylideneamino)-4-methylpentanoate
SMILESCCC/C=N/[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C11H21NO2/c1-5-6-7-12-10(8-9(2)3)11(13)14-4/h7,9-10H,5-6,8H2,1-4H3/b12-7+/t10-/m0/s1
InChIKeyNJFMDGJPVCAKHZ-QVIVLVACSA-N
XLogP2.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.44
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
3-Methyl-pyrroline-5-carboxylate
CID 91819834
Propyl 2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444300
methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate
CID 122203369
methyl (2R)-2-isocyanato-4-methylpentanoate
CID 7016235
2H-Pyrrole-2-carboxylic acid, 3,4-dihydro-, methyl ester
CID 14102690
Tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate
CID 21106050
5-(Ethoxycarbonyl)-5-methyl-1-pyrroline
CID 89544036
Ethyl 3-(propan-2-yl)-2H-azirene-2-carboxylate
CID 13014310
Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester
CID 2759884
2-methyl-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
CID 12483508
methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 14102691

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(butylideneamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(butylideneamino)-4-methylpentanoate (CID 24805671) is methyl (2S)-2-(butylideneamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(butylideneamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(butylideneamino)-4-methylpentanoate is CCC/C=N/[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(butylideneamino)-4-methylpentanoate?
The InChIKey is NJFMDGJPVCAKHZ-QVIVLVACSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-6-7-12-10(8-9(2)3)11(13)14-4/h7,9-10H,5-6,8H2,1-4H3/b12-7+/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(butylideneamino)-4-methylpentanoate?
methyl (2S)-2-(butylideneamino)-4-methylpentanoate has a molecular weight of 199.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(butylideneamino)-4-methylpentanoate is sourced from PubChem (CID 24805671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).