tert-butyl 2-benzyliminoacetate

C13H17NO2 — CID 12585440

IUPACtert-butyl 2-benzyliminoacetate
SMILESCC(C)(C)OC(=O)/C=N/Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(2,3)16-12(15)10-14-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b14-10+
InChIKeyGKVXAINJYLTGFT-GXDHUFHOSA-N
MW219.28 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl 2-benzyliminoacetate

tert-butyl 2-benzyliminoacetate (PubChem CID 12585440) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is tert-butyl 2-benzyliminoacetate.

Molecular Properties

Compound Nametert-butyl 2-benzyliminoacetate
PubChem CID12585440
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nametert-butyl 2-benzyliminoacetate
SMILESCC(C)(C)OC(=O)/C=N/Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(2,3)16-12(15)10-14-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b14-10+
InChIKeyGKVXAINJYLTGFT-GXDHUFHOSA-N
XLogP2.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.60
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

Acetic acid, ((1-phenylethyl)imino)-, ethyl ester, (S)-
CID 11469797
Methyl (2E)-[(diphenylmethyl)imino]acetate
CID 12624354
N-benzyl-2-methoxy-2-oxoethanimine oxide
CID 10921382
Acetic acid, 2-[[(1R)-1-phenylethyl]imino]-, ethyl ester
CID 10889034
Butyl 2-benzhydryliminoacetate
CID 10935313
(3R)-2,2-dimethyl-3-phenyl-3H-1,4-oxazin-6-one
CID 11183299
Tert-butyl 2-benzhydryliminoacetate
CID 11335413
Acetic acid, [(phenylmethyl)imino]-, ethyl ester
CID 11344516
ethyl (2E)-[(diphenylmethyl)imino]ethanoate
CID 11402900
Tert-butyl 2-(benzylideneamino)acetate
CID 14506168
Methyl (2Z)-{[(1R)-1-phenylethyl]imino}acetate
CID 86598924
Methyl 2-[(3,4-difluorophenyl)methylimino]acetate
CID 139818736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyliminoacetate?
The IUPAC name of tert-butyl 2-benzyliminoacetate (CID 12585440) is tert-butyl 2-benzyliminoacetate.
What is the SMILES notation for tert-butyl 2-benzyliminoacetate?
The canonical SMILES for tert-butyl 2-benzyliminoacetate is CC(C)(C)OC(=O)/C=N/Cc1ccccc1.
What is the InChIKey of tert-butyl 2-benzyliminoacetate?
The InChIKey is GKVXAINJYLTGFT-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)16-12(15)10-14-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b14-10+.
What are the key properties of tert-butyl 2-benzyliminoacetate?
tert-butyl 2-benzyliminoacetate has a molecular weight of 219.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyliminoacetate is sourced from PubChem (CID 12585440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).