tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

C14H17NO5 — CID 84811557

IUPACtert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2c(cc1C=O)OCCO2
InChIInChI=1S/C14H17NO5/c1-14(2,3)20-13(17)15-10-7-12-11(6-9(10)8-16)18-4-5-19-12/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyZFNRKZUFRRBKMN-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate (PubChem CID 84811557) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
PubChem CID84811557
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nametert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2c(cc1C=O)OCCO2
InChIInChI=1S/C14H17NO5/c1-14(2,3)20-13(17)15-10-7-12-11(6-9(10)8-16)18-4-5-19-12/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyZFNRKZUFRRBKMN-UHFFFAOYSA-N
XLogP2.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
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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
tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
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tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
tert-butyl N-(3-fluoro-5-formyl-2,4-dihydroxyphenyl)carbamate
CID 84809356
tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
CID 84809357
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
tert-butyl N-(11-formyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)carbamate
CID 176729861
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The IUPAC name of tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate (CID 84811557) is tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate is CC(C)(C)OC(=O)Nc1cc2c(cc1C=O)OCCO2.
What is the InChIKey of tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The InChIKey is ZFNRKZUFRRBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2,3)20-13(17)15-10-7-12-11(6-9(10)8-16)18-4-5-19-12/h6-8H,4-5H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate has a molecular weight of 279.29 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate is sourced from PubChem (CID 84811557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).