tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate

C17H22FNO4 — CID 104856603

IUPACtert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate
SMILESCOCC(NC(=O)OC(C)(C)C)C1Cc2c(F)cccc2C1=O
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-14(9-22-4)12-8-11-10(15(12)20)6-5-7-13(11)18/h5-7,12,14H,8-9H2,1-4H3,(H,19,21)
InChIKeyRYKIIPVWUMNMTF-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate

tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate (PubChem CID 104856603) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate
PubChem CID104856603
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate
SMILESCOCC(NC(=O)OC(C)(C)C)C1Cc2c(F)cccc2C1=O
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-14(9-22-4)12-8-11-10(15(12)20)6-5-7-13(11)18/h5-7,12,14H,8-9H2,1-4H3,(H,19,21)
InChIKeyRYKIIPVWUMNMTF-UHFFFAOYSA-N
XLogP2.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate (CID 104856603) is tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate is COCC(NC(=O)OC(C)(C)C)C1Cc2c(F)cccc2C1=O.
What is the InChIKey of tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate?
The InChIKey is RYKIIPVWUMNMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-14(9-22-4)12-8-11-10(15(12)20)6-5-7-13(11)18/h5-7,12,14H,8-9H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate?
tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate has a molecular weight of 323.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-fluoro-3-oxo-1,2-dihydroinden-2-yl)-2-methoxyethyl]carbamate is sourced from PubChem (CID 104856603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).