tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate

C13H16ClNO3 — CID 74788467

IUPACtert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C13H16ClNO3/c1-13(2,3)18-12(17)15-10-6-4-9(5-7-10)11(16)8-14/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyXKUGFBYCRGFMND-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate

tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate (PubChem CID 74788467) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
PubChem CID74788467
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nametert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C13H16ClNO3/c1-13(2,3)18-12(17)15-10-6-4-9(5-7-10)11(16)8-14/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyXKUGFBYCRGFMND-UHFFFAOYSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[4-(2-methylsulfanylethylcarbamoyl)phenyl]carbamate
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tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
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tert-butyl N-[4-(4-acetylphenyl)sulfanylphenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate (CID 74788467) is tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)CCl)cc1.
What is the InChIKey of tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate?
The InChIKey is XKUGFBYCRGFMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2,3)18-12(17)15-10-6-4-9(5-7-10)11(16)8-14/h4-7H,8H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate?
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate has a molecular weight of 269.73 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate is sourced from PubChem (CID 74788467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).