(1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C13H13Cl2NO2 — CID 70160982

IUPAC(1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESC[C@H]1CCC2[C@H](c3ccc(Cl)c(Cl)c3)OC(=O)N21
InChIInChI=1S/C13H13Cl2NO2/c1-7-2-5-11-12(18-13(17)16(7)11)8-3-4-9(14)10(15)6-8/h3-4,6-7,11-12H,2,5H2,1H3/t7-,11?,12-/m0/s1
InChIKeyZGUNOZAORIWMSN-GWPQXNRISA-N
MW286.16 g/mol
LogP4.04
Rot. Bonds1

About (1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 70160982) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is (1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID70160982
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name(1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESC[C@H]1CCC2[C@H](c3ccc(Cl)c(Cl)c3)OC(=O)N21
InChIInChI=1S/C13H13Cl2NO2/c1-7-2-5-11-12(18-13(17)16(7)11)8-3-4-9(14)10(15)6-8/h3-4,6-7,11-12H,2,5H2,1H3/t7-,11?,12-/m0/s1
InChIKeyZGUNOZAORIWMSN-GWPQXNRISA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
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CID 103439861
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CID 92852937

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 70160982) is (1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is C[C@H]1CCC2[C@H](c3ccc(Cl)c(Cl)c3)OC(=O)N21.
What is the InChIKey of (1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is ZGUNOZAORIWMSN-GWPQXNRISA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-7-2-5-11-12(18-13(17)16(7)11)8-3-4-9(14)10(15)6-8/h3-4,6-7,11-12H,2,5H2,1H3/t7-,11?,12-/m0/s1.
What are the key properties of (1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 286.16 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-(3,4-dichlorophenyl)-5-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 70160982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).