tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate

C13H16ClNO2 — CID 11184351

IUPACtert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate
SMILESCC(C)(C)OC(=O)C/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-13(2,3)17-12(16)9-15-8-10-4-6-11(14)7-5-10/h4-8H,9H2,1-3H3/b15-8+
InChIKeyHSIDOHKQHALOQR-OVCLIPMQSA-N
MW253.73 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate

tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate (PubChem CID 11184351) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate
PubChem CID11184351
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nametert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate
SMILESCC(C)(C)OC(=O)C/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-13(2,3)17-12(16)9-15-8-10-4-6-11(14)7-5-10/h4-8H,9H2,1-3H3/b15-8+
InChIKeyHSIDOHKQHALOQR-OVCLIPMQSA-N
XLogP3.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.10
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

(E)-tert-Butyl 4-chlorobenzylidenecarbamate
CID 11160790
potassium 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoate
CID 127035155
potassium 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]acetate
CID 127037047
tert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]propanoate
CID 10956502
tert-Butyl 2-((4-chlorobenzylidene)amino)propanoate
CID 10989252
Methyl 2-[(4-chlorophenyl)methylideneamino]acetate
CID 11020193
N-(4-chlorophenyl)methylene-DL-alanine methyl ester
CID 11172159
Ethyl 2-[(4-chlorophenyl)methylideneamino]acetate
CID 11241614
Methyl 2-[(3-chlorophenyl)methylideneamino]acetate
CID 12174175
tert-butyl (NE)-N-[(2-chlorophenyl)methylidene]carbamate
CID 12195069
tert-Butyl (E)-2-(Benzylideneamino)propanoate
CID 13433756
(E)-tert-butyl 2-(benzylideneamino)acetate
CID 14506168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate?
The IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate (CID 11184351) is tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate is CC(C)(C)OC(=O)C/N=C/c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate?
The InChIKey is HSIDOHKQHALOQR-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(2,3)17-12(16)9-15-8-10-4-6-11(14)7-5-10/h4-8H,9H2,1-3H3/b15-8+.
What are the key properties of tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate?
tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate has a molecular weight of 253.73 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chlorophenyl)methylideneamino]acetate is sourced from PubChem (CID 11184351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).