tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate

C19H21FN2O4 — CID 131971083

IUPACtert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C=O)c(F)c2)cn1
InChIInChI=1S/C19H21FN2O4/c1-5-25-17-9-8-15(11-21-17)22(18(24)26-19(2,3)4)14-7-6-13(12-23)16(20)10-14/h6-12H,5H2,1-4H3
InChIKeyFUXOHNRKDPMBFY-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate

tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate (PubChem CID 131971083) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate
PubChem CID131971083
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Nametert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C=O)c(F)c2)cn1
InChIInChI=1S/C19H21FN2O4/c1-5-25-17-9-8-15(11-21-17)22(18(24)26-19(2,3)4)14-7-6-13(12-23)16(20)10-14/h6-12H,5H2,1-4H3
InChIKeyFUXOHNRKDPMBFY-UHFFFAOYSA-N
XLogP4.51
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate?
The IUPAC name of tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate (CID 131971083) is tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate is CCOc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C=O)c(F)c2)cn1.
What is the InChIKey of tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate?
The InChIKey is FUXOHNRKDPMBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-5-25-17-9-8-15(11-21-17)22(18(24)26-19(2,3)4)14-7-6-13(12-23)16(20)10-14/h6-12H,5H2,1-4H3.
What are the key properties of tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate?
tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate has a molecular weight of 360.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-ethoxy-3-pyridinyl)-N-(3-fluoro-4-formylphenyl)carbamate is sourced from PubChem (CID 131971083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).