tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate

C18H26ClNO3 — CID 175352219

IUPACtert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate
SMILESCC(CCN(Cc1ccccc1)C(=O)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClNO3/c1-14(17(22)23-18(2,3)4)10-11-20(16(21)12-19)13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
InChIKeyFRRFOZAMFHKNQC-UHFFFAOYSA-N
MW339.86 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate

tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate (PubChem CID 175352219) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate
PubChem CID175352219
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Nametert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate
SMILESCC(CCN(Cc1ccccc1)C(=O)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClNO3/c1-14(17(22)23-18(2,3)4)10-11-20(16(21)12-19)13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
InChIKeyFRRFOZAMFHKNQC-UHFFFAOYSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate?
The IUPAC name of tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate (CID 175352219) is tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate.
What is the SMILES notation for tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate?
The canonical SMILES for tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate is CC(CCN(Cc1ccccc1)C(=O)CCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate?
The InChIKey is FRRFOZAMFHKNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-14(17(22)23-18(2,3)4)10-11-20(16(21)12-19)13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate?
tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate has a molecular weight of 339.86 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate is sourced from PubChem (CID 175352219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).