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

C14H18ClNO2 — CID 10989252

IUPACtert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate
SMILESCC(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18ClNO2/c1-10(13(17)18-14(2,3)4)16-9-11-5-7-12(15)8-6-11/h5-10H,1-4H3/b16-9+
InChIKeyWGRBDUBUTQSCNE-CXUHLZMHSA-N
MW267.76 g/mol
LogP3.49
Rot. Bonds3

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

tert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate (PubChem CID 10989252) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is tert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate
PubChem CID10989252
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Nametert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate
SMILESCC(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18ClNO2/c1-10(13(17)18-14(2,3)4)16-9-11-5-7-12(15)8-6-11/h5-10H,1-4H3/b16-9+
InChIKeyWGRBDUBUTQSCNE-CXUHLZMHSA-N
XLogP3.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.49
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 (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate
CID 127036237
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate
CID 127036368
potassium 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]acetate
CID 127037047
methylethyl (3E)-2-methyl-4-phenyl-3-azabut-3-enoate
CID 4209985
tert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]propanoate
CID 10956502
Methyl 2-[(4-chlorophenyl)methylideneamino]acetate
CID 11020193
N-(4-chlorophenyl)methylene-DL-alanine methyl ester
CID 11172159
Glycine, N-[(4-chlorophenyl)methylene]-, 1,1-dimethylethyl ester
CID 11184351
Ethyl 2-[(4-chlorophenyl)methylideneamino]acetate
CID 11241614
Methyl 2-[(3-chlorophenyl)methylideneamino]acetate
CID 12174175

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate?
The IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate (CID 10989252) is tert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate.
What is the SMILES notation for tert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate?
The canonical SMILES for tert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate is CC(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate?
The InChIKey is WGRBDUBUTQSCNE-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10(13(17)18-14(2,3)4)16-9-11-5-7-12(15)8-6-11/h5-10H,1-4H3/b16-9+.
What are the key properties of tert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate?
tert-butyl 2-[(4-chlorophenyl)methylideneamino]propanoate has a molecular weight of 267.76 g/mol, XLogP of 3.49, 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]propanoate is sourced from PubChem (CID 10989252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).