methyl (2S)-2-(butylideneamino)-2-phenylacetate

C13H17NO2 — CID 15012218

IUPACmethyl (2S)-2-(butylideneamino)-2-phenylacetate
SMILESCCC/C=N/[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-4-10-14-12(13(15)16-2)11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3/b14-10+/t12-/m0/s1
InChIKeyLKQQCQCZAZFOKX-LQELWAHVSA-N
MW219.28 g/mol
LogP2.77
Rot. Bonds5

About methyl (2S)-2-(butylideneamino)-2-phenylacetate

methyl (2S)-2-(butylideneamino)-2-phenylacetate (PubChem CID 15012218) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (2S)-2-(butylideneamino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(butylideneamino)-2-phenylacetate
PubChem CID15012218
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (2S)-2-(butylideneamino)-2-phenylacetate
SMILESCCC/C=N/[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-4-10-14-12(13(15)16-2)11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3/b14-10+/t12-/m0/s1
InChIKeyLKQQCQCZAZFOKX-LQELWAHVSA-N
XLogP2.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.77
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 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate
CID 158119010
methyl 2-(2-aminopentanoylamino)-2-phenylacetate
CID 62111189
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
CID 10662075
methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate
CID 160887386
methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate
CID 15012359
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
N-(butylideneamino)-2-phenoxypropanamide
CID 4633642
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl 2-phenylheptanoate
CID 143443478

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(butylideneamino)-2-phenylacetate?
The IUPAC name of methyl (2S)-2-(butylideneamino)-2-phenylacetate (CID 15012218) is methyl (2S)-2-(butylideneamino)-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-(butylideneamino)-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-(butylideneamino)-2-phenylacetate is CCC/C=N/[C@H](C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(butylideneamino)-2-phenylacetate?
The InChIKey is LKQQCQCZAZFOKX-LQELWAHVSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-4-10-14-12(13(15)16-2)11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3/b14-10+/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(butylideneamino)-2-phenylacetate?
methyl (2S)-2-(butylideneamino)-2-phenylacetate has a molecular weight of 219.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(butylideneamino)-2-phenylacetate is sourced from PubChem (CID 15012218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).