tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate

C21H30FN5O4 — CID 135307353

IUPACtert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCC3(CC2)CNC(=O)C3)nc1
InChIInChI=1S/C21H30FN5O4/c1-20(2,3)31-19(29)25-10-15(9-22)13-30-16-11-23-18(24-12-16)27-6-4-21(5-7-27)8-17(28)26-14-21/h9,11-12H,4-8,10,13-14H2,1-3H3,(H,25,29)(H,26,28)/b15-9+
InChIKeyAQYBZSYNJGGYIV-OQLLNIDSSA-N
MW435.50 g/mol
LogP2.34
Rot. Bonds6

About tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 135307353) has the molecular formula C21H30FN5O4 and a molecular weight of 435.50 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID135307353
Molecular FormulaC21H30FN5O4
Molecular Weight435.50 g/mol
Exact Mass435.23
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCC3(CC2)CNC(=O)C3)nc1
InChIInChI=1S/C21H30FN5O4/c1-20(2,3)31-19(29)25-10-15(9-22)13-30-16-11-23-18(24-12-16)27-6-4-21(5-7-27)8-17(28)26-14-21/h9,11-12H,4-8,10,13-14H2,1-3H3,(H,25,29)(H,26,28)/b15-9+
InChIKeyAQYBZSYNJGGYIV-OQLLNIDSSA-N
XLogP2.34
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate (CID 135307353) is tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1cnc(N2CCC3(CC2)CNC(=O)C3)nc1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is AQYBZSYNJGGYIV-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H30FN5O4/c1-20(2,3)31-19(29)25-10-15(9-22)13-30-16-11-23-18(24-12-16)27-6-4-21(5-7-27)8-17(28)26-14-21/h9,11-12H,4-8,10,13-14H2,1-3H3,(H,25,29)(H,26,28)/b15-9+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 435.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[[2-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 135307353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).