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

C18H26ClNO3 — CID 158121631

IUPACtert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate
SMILESC[C@H](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/t14-/m1/s1
InChIKeyFRRFOZAMFHKNQC-CQSZACIVSA-N
MW339.86 g/mol
LogP3.62
Rot. Bonds7

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

tert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate (PubChem CID 158121631) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is tert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate
PubChem CID158121631
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate
SMILESC[C@H](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/t14-/m1/s1
InChIKeyFRRFOZAMFHKNQC-CQSZACIVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate?
The IUPAC name of tert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate (CID 158121631) is tert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate.
What is the SMILES notation for tert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate?
The canonical SMILES for tert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate is C[C@H](CCN(Cc1ccccc1)C(=O)CCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate?
The InChIKey is FRRFOZAMFHKNQC-CQSZACIVSA-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/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate?
tert-butyl (2R)-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 (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate is sourced from PubChem (CID 158121631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).