tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate

C14H19NO5 — CID 172603546

IUPACtert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate
SMILESCOCOc1ccc(C=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(17)15-11-7-10(8-16)5-6-12(11)19-9-18-4/h5-8H,9H2,1-4H3,(H,15,17)
InChIKeyCNNRWWMBFQCEPL-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate

tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate (PubChem CID 172603546) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate
PubChem CID172603546
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nametert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate
SMILESCOCOc1ccc(C=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(17)15-11-7-10(8-16)5-6-12(11)19-9-18-4/h5-8H,9H2,1-4H3,(H,15,17)
InChIKeyCNNRWWMBFQCEPL-UHFFFAOYSA-N
XLogP2.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
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tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
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tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate (CID 172603546) is tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate is COCOc1ccc(C=O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate?
The InChIKey is CNNRWWMBFQCEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,3)20-13(17)15-11-7-10(8-16)5-6-12(11)19-9-18-4/h5-8H,9H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate?
tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate has a molecular weight of 281.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate is sourced from PubChem (CID 172603546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).