tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate

C13H16ClNO4 — CID 84813438

IUPACtert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
SMILESCOc1cc(C=O)c(NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C13H16ClNO4/c1-13(2,3)19-12(17)15-10-6-9(14)11(18-4)5-8(10)7-16/h5-7H,1-4H3,(H,15,17)
InChIKeyARVYEEKLWRYDST-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate

tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate (PubChem CID 84813438) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
PubChem CID84813438
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Nametert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
SMILESCOc1cc(C=O)c(NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C13H16ClNO4/c1-13(2,3)19-12(17)15-10-6-9(14)11(18-4)5-8(10)7-16/h5-7H,1-4H3,(H,15,17)
InChIKeyARVYEEKLWRYDST-UHFFFAOYSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-formyl-4-methoxyphenyl)acetamide
CID 84791687
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate
CID 84808067
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate (CID 84813438) is tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate is COc1cc(C=O)c(NC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate?
The InChIKey is ARVYEEKLWRYDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(17)15-10-6-9(14)11(18-4)5-8(10)7-16/h5-7H,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate?
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate has a molecular weight of 285.73 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate is sourced from PubChem (CID 84813438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).