tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate

C13H16ClNO3 — CID 58925806

IUPACtert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-13(2,3)18-12(17)15(4)10-6-5-9(8-16)11(14)7-10/h5-8H,1-4H3
InChIKeyQWFQHMKILRNASO-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate

tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate (PubChem CID 58925806) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate
PubChem CID58925806
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nametert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-13(2,3)18-12(17)15(4)10-6-5-9(8-16)11(14)7-10/h5-8H,1-4H3
InChIKeyQWFQHMKILRNASO-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072
tert-butyl N-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 174502211
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886
CID 145175450
CID 145175450
tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate
CID 158285099
tert-butyl N-(1-benzothiophen-6-yl)-N-methylcarbamate
CID 68856186
tert-butyl N-(1H-indol-5-yl)-N-methylcarbamate
CID 121004439
tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate
CID 156536295
[(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 151594095
tert-butyl N-(3-ethylphenyl)-N-methylcarbamate
CID 167076497
tert-butyl N-methyl-N-[3-(4-methylbenzoyl)phenyl]carbamate
CID 155465071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate (CID 58925806) is tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(C=O)c(Cl)c1.
What is the InChIKey of tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate?
The InChIKey is QWFQHMKILRNASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2,3)18-12(17)15(4)10-6-5-9(8-16)11(14)7-10/h5-8H,1-4H3.
What are the key properties of tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate?
tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate has a molecular weight of 269.73 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate is sourced from PubChem (CID 58925806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).