tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate

C15H18ClNO2 — CID 59377332

IUPACtert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate
SMILES[C-]#[N+]c1cc(Cl)c(CCC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C15H18ClNO2/c1-10-8-11(12(16)9-13(10)17-5)6-7-14(18)19-15(2,3)4/h8-9H,6-7H2,1-4H3
InChIKeyCZPJTDWJWYMCIQ-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.47
Rot. Bonds3

About tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate

tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate (PubChem CID 59377332) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate
PubChem CID59377332
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Nametert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate
SMILES[C-]#[N+]c1cc(Cl)c(CCC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C15H18ClNO2/c1-10-8-11(12(16)9-13(10)17-5)6-7-14(18)19-15(2,3)4/h8-9H,6-7H2,1-4H3
InChIKeyCZPJTDWJWYMCIQ-UHFFFAOYSA-N
XLogP4.47
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate
CID 58559382
tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate
CID 59750144
tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate
CID 58798437
tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate
CID 58798427
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756
azetidine;tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)butanoate
CID 155724616
tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613
tert-butyl 3-[2-(aminomethyl)-4-methoxyphenyl]propanoate
CID 142193799
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 66936173
ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate
CID 91605979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate?
The IUPAC name of tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate (CID 59377332) is tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate?
The canonical SMILES for tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate is [C-]#[N+]c1cc(Cl)c(CCC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate?
The InChIKey is CZPJTDWJWYMCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-10-8-11(12(16)9-13(10)17-5)6-7-14(18)19-15(2,3)4/h8-9H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate?
tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate has a molecular weight of 279.77 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate is sourced from PubChem (CID 59377332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).