(4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole

C12H15ClN2O — CID 164673463

IUPAC(4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ncccc2Cl)=N1
InChIInChI=1S/C12H15ClN2O/c1-12(2,3)9-7-16-11(15-9)10-8(13)5-4-6-14-10/h4-6,9H,7H2,1-3H3/t9-/m1/s1
InChIKeyFIXMWAAGULFBRA-SECBINFHSA-N
MW238.72 g/mol
LogP2.93
Rot. Bonds1

About (4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole (PubChem CID 164673463) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole
PubChem CID164673463
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name(4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ncccc2Cl)=N1
InChIInChI=1S/C12H15ClN2O/c1-12(2,3)9-7-16-11(15-9)10-8(13)5-4-6-14-10/h4-6,9H,7H2,1-3H3/t9-/m1/s1
InChIKeyFIXMWAAGULFBRA-SECBINFHSA-N
XLogP2.93
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole (CID 164673463) is (4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2ncccc2Cl)=N1.
What is the InChIKey of (4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is FIXMWAAGULFBRA-SECBINFHSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-12(2,3)9-7-16-11(15-9)10-8(13)5-4-6-14-10/h4-6,9H,7H2,1-3H3/t9-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 238.72 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-(3-chloro-2-pyridinyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 164673463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).