(8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one

C13H14ClNO2 — CID 15939289

IUPAC(8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
SMILESO=C1CC[C@@]2(c3ccc(Cl)cc3)OCCCN12
InChIInChI=1S/C13H14ClNO2/c14-11-4-2-10(3-5-11)13-7-6-12(16)15(13)8-1-9-17-13/h2-5H,1,6-9H2/t13-/m0/s1
InChIKeyARVSFTLWQNLALI-ZDUSSCGKSA-N
MW251.71 g/mol
LogP2.54
Rot. Bonds1

About (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one

(8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one (PubChem CID 15939289) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one.

Molecular Properties

Compound Name(8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
PubChem CID15939289
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name(8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
SMILESO=C1CC[C@@]2(c3ccc(Cl)cc3)OCCCN12
InChIInChI=1S/C13H14ClNO2/c14-11-4-2-10(3-5-11)13-7-6-12(16)15(13)8-1-9-17-13/h2-5H,1,6-9H2/t13-/m0/s1
InChIKeyARVSFTLWQNLALI-ZDUSSCGKSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one with MolForge

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Related Compounds

2-[2-(4-chlorophenyl)ethyl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 5002944
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-phenyl-
CID 201903
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-chlorophenyl)-
CID 201904
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-tolyl)-
CID 201905
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-fluorophenyl)-
CID 201907
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(3,4-dichlorophenyl)-
CID 209783
(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10569277
(3S,8aR)-3-hydroxy-8a-phenyl-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
CID 10585712
(2S,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10641021
(3R,8aR)-3-hydroxy-8a-phenyl-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
CID 10657277
(2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10686202
(7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 44360341

Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one?
The IUPAC name of (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one (CID 15939289) is (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one.
What is the SMILES notation for (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one?
The canonical SMILES for (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one is O=C1CC[C@@]2(c3ccc(Cl)cc3)OCCCN12.
What is the InChIKey of (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one?
The InChIKey is ARVSFTLWQNLALI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-11-4-2-10(3-5-11)13-7-6-12(16)15(13)8-1-9-17-13/h2-5H,1,6-9H2/t13-/m0/s1.
What are the key properties of (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one?
(8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one has a molecular weight of 251.71 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one is sourced from PubChem (CID 15939289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).