tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate

C22H31FN4O4 — CID 147594600

IUPACtert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate
SMILESCC(C)(C)OC(=O)CC/C(=C\F)COc1cnc(N2CCCC3(CNC(=O)C3)C2)nc1
InChIInChI=1S/C22H31FN4O4/c1-21(2,3)31-19(29)6-5-16(10-23)13-30-17-11-24-20(25-12-17)27-8-4-7-22(15-27)9-18(28)26-14-22/h10-12H,4-9,13-15H2,1-3H3,(H,26,28)/b16-10+
InChIKeyFYXZVRVQVSVTEL-MHWRWJLKSA-N
MW434.51 g/mol
LogP2.94
Rot. Bonds7

About tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate

tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate (PubChem CID 147594600) has the molecular formula C22H31FN4O4 and a molecular weight of 434.51 g/mol. Its IUPAC name is tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate
PubChem CID147594600
Molecular FormulaC22H31FN4O4
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Nametert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate
SMILESCC(C)(C)OC(=O)CC/C(=C\F)COc1cnc(N2CCCC3(CNC(=O)C3)C2)nc1
InChIInChI=1S/C22H31FN4O4/c1-21(2,3)31-19(29)6-5-16(10-23)13-30-17-11-24-20(25-12-17)27-8-4-7-22(15-27)9-18(28)26-14-22/h10-12H,4-9,13-15H2,1-3H3,(H,26,28)/b16-10+
InChIKeyFYXZVRVQVSVTEL-MHWRWJLKSA-N
XLogP2.94
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate with MolForge

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Related Compounds

7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one
CID 135307337
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
tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate
CID 157431598
tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate
CID 159327454
7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one
CID 146137149
tert-butyl N-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 175182013
tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 134254325
tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 134254316
tert-butyl N-[(E)-2-[[2-[3-(cyclopropylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 166785695
tert-butyl N-[(E)-3-fluoro-2-[[2-[4-(1-methyl-2-oxopyrrolidin-3-yl)oxypiperidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 135307307
tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 162003231
5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride
CID 159327453

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate?
The IUPAC name of tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate (CID 147594600) is tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate.
What is the SMILES notation for tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate?
The canonical SMILES for tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate is CC(C)(C)OC(=O)CC/C(=C\F)COc1cnc(N2CCCC3(CNC(=O)C3)C2)nc1.
What is the InChIKey of tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate?
The InChIKey is FYXZVRVQVSVTEL-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H31FN4O4/c1-21(2,3)31-19(29)6-5-16(10-23)13-30-17-11-24-20(25-12-17)27-8-4-7-22(15-27)9-18(28)26-14-22/h10-12H,4-9,13-15H2,1-3H3,(H,26,28)/b16-10+.
What are the key properties of tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate?
tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate has a molecular weight of 434.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate is sourced from PubChem (CID 147594600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).