ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate

C11H21NO2 — CID 121220272

IUPACethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate
SMILESCCOC(=O)[C@@H](/N=C/C(C)C)C(C)C
InChIInChI=1S/C11H21NO2/c1-6-14-11(13)10(9(4)5)12-7-8(2)3/h7-10H,6H2,1-5H3/b12-7+/t10-/m0/s1
InChIKeyJCZXPGZEGJPHCS-QVIVLVACSA-N
MW199.29 g/mol
LogP2.30
Rot. Bonds5

About ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate

ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate (PubChem CID 121220272) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate
PubChem CID121220272
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate
SMILESCCOC(=O)[C@@H](/N=C/C(C)C)C(C)C
InChIInChI=1S/C11H21NO2/c1-6-14-11(13)10(9(4)5)12-7-8(2)3/h7-10H,6H2,1-5H3/b12-7+/t10-/m0/s1
InChIKeyJCZXPGZEGJPHCS-QVIVLVACSA-N
XLogP2.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.30
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 2-isocyanato-3-methylbutanoate
CID 2759395
ethyl (2S)-2-isocyanato-3-methylbutanoate
CID 7018875
2-tert-butyl-4-propan-2-yl-4H-1,3-oxazol-5-one
CID 14905591
Ethyl 2-[(2,2-dimethylpropylidene)amino]propanoate
CID 10797610
N-neopentylidene-L-alanine ethyl ester
CID 11412788
Ethyl 2-(2-methylpropylideneamino)acetate
CID 20221994
ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate
CID 54160225
Ethyl 3-(1-acetyloxypropan-2-ylimino)propanoate
CID 54160226
Ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate
CID 54328700
Methyl 3-methyl-2-(2-methylpropylideneamino)butanoate
CID 85106742
Butyl 2-(3,3-dimethylbutylideneamino)acetate
CID 87139565
methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate
CID 88854410

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate (CID 121220272) is ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate is CCOC(=O)[C@@H](/N=C/C(C)C)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate?
The InChIKey is JCZXPGZEGJPHCS-QVIVLVACSA-N. The full InChI is InChI=1S/C11H21NO2/c1-6-14-11(13)10(9(4)5)12-7-8(2)3/h7-10H,6H2,1-5H3/b12-7+/t10-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate?
ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate has a molecular weight of 199.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate is sourced from PubChem (CID 121220272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).