tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate

C16H22ClNO3 — CID 159100091

IUPACtert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-10-4-5-14(19)13-8-6-12(11-17)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,18,20)
InChIKeyGIFRHHRJMTVKPR-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate (PubChem CID 159100091) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
PubChem CID159100091
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-10-4-5-14(19)13-8-6-12(11-17)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,18,20)
InChIKeyGIFRHHRJMTVKPR-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate (CID 159100091) is tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)c1ccc(CCl)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate?
The InChIKey is GIFRHHRJMTVKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-10-4-5-14(19)13-8-6-12(11-17)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate has a molecular weight of 311.81 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate is sourced from PubChem (CID 159100091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).