(3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

C14H17NO3 — CID 11107668

IUPAC(3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
SMILESO=C1[C@H]([C@@H](O)c2ccccc2)OC[C@@H]2CCCN12
InChIInChI=1S/C14H17NO3/c16-12(10-5-2-1-3-6-10)13-14(17)15-8-4-7-11(15)9-18-13/h1-3,5-6,11-13,16H,4,7-9H2/t11-,12-,13-/m0/s1
InChIKeyPUWFWYZBUJBMHV-AVGNSLFASA-N
MW247.29 g/mol
LogP1.11
Rot. Bonds2

About (3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

(3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (PubChem CID 11107668) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
PubChem CID11107668
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
SMILESO=C1[C@H]([C@@H](O)c2ccccc2)OC[C@@H]2CCCN12
InChIInChI=1S/C14H17NO3/c16-12(10-5-2-1-3-6-10)13-14(17)15-8-4-7-11(15)9-18-13/h1-3,5-6,11-13,16H,4,7-9H2/t11-,12-,13-/m0/s1
InChIKeyPUWFWYZBUJBMHV-AVGNSLFASA-N
XLogP1.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The IUPAC name of (3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (CID 11107668) is (3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for (3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for (3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is O=C1[C@H]([C@@H](O)c2ccccc2)OC[C@@H]2CCCN12.
What is the InChIKey of (3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The InChIKey is PUWFWYZBUJBMHV-AVGNSLFASA-N. The full InChI is InChI=1S/C14H17NO3/c16-12(10-5-2-1-3-6-10)13-14(17)15-8-4-7-11(15)9-18-13/h1-3,5-6,11-13,16H,4,7-9H2/t11-,12-,13-/m0/s1.
What are the key properties of (3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
(3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one has a molecular weight of 247.29 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 11107668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).