tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate

C19H21FN2O4 — CID 167608026

IUPACtert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)c1ccc(-c2c[nH]c(=O)c(F)c2)cc1
InChIInChI=1S/C19H21FN2O4/c1-19(2,3)26-18(25)22-16(8-9-23)13-6-4-12(5-7-13)14-10-15(20)17(24)21-11-14/h4-7,9-11,16H,8H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyKQONIEVCLCSRMZ-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.34
Rot. Bonds5

About tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate

tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate (PubChem CID 167608026) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate
PubChem CID167608026
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Nametert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)c1ccc(-c2c[nH]c(=O)c(F)c2)cc1
InChIInChI=1S/C19H21FN2O4/c1-19(2,3)26-18(25)22-16(8-9-23)13-6-4-12(5-7-13)14-10-15(20)17(24)21-11-14/h4-7,9-11,16H,8H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyKQONIEVCLCSRMZ-UHFFFAOYSA-N
XLogP3.34
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate (CID 167608026) is tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NC(CC=O)c1ccc(-c2c[nH]c(=O)c(F)c2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate?
The InChIKey is KQONIEVCLCSRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-19(2,3)26-18(25)22-16(8-9-23)13-6-4-12(5-7-13)14-10-15(20)17(24)21-11-14/h4-7,9-11,16H,8H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate?
tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate has a molecular weight of 360.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 167608026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).