(2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C19H23FN2O3 — CID 51030506

IUPAC(2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCCc1cn2c(nc1=O)O[C@H](COc1ccc(C(C)(C)C)cc1F)C2
InChIInChI=1S/C19H23FN2O3/c1-5-12-9-22-10-14(25-18(22)21-17(12)23)11-24-16-7-6-13(8-15(16)20)19(2,3)4/h6-9,14H,5,10-11H2,1-4H3/t14-/m0/s1
InChIKeyBTFORVLMAKXKGR-AWEZNQCLSA-N
MW346.40 g/mol
LogP3.08
Rot. Bonds4

About (2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 51030506) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID51030506
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCCc1cn2c(nc1=O)O[C@H](COc1ccc(C(C)(C)C)cc1F)C2
InChIInChI=1S/C19H23FN2O3/c1-5-12-9-22-10-14(25-18(22)21-17(12)23)11-24-16-7-6-13(8-15(16)20)19(2,3)4/h6-9,14H,5,10-11H2,1-4H3/t14-/m0/s1
InChIKeyBTFORVLMAKXKGR-AWEZNQCLSA-N
XLogP3.08
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 51030506) is (2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CCc1cn2c(nc1=O)O[C@H](COc1ccc(C(C)(C)C)cc1F)C2.
What is the InChIKey of (2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is BTFORVLMAKXKGR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-5-12-9-22-10-14(25-18(22)21-17(12)23)11-24-16-7-6-13(8-15(16)20)19(2,3)4/h6-9,14H,5,10-11H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 346.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butyl-2-fluorophenoxy)methyl]-6-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 51030506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).