2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

C16H22Cl2N2O — CID 110211466

IUPAC2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESOCC[C@H]1CN2CCCC2CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2O/c17-15-4-3-12(8-16(15)18)9-20-11-13-2-1-6-19(13)10-14(20)5-7-21/h3-4,8,13-14,21H,1-2,5-7,9-11H2/t13?,14-/m0/s1
InChIKeyLJMPDSPPBXDVBE-KZUDCZAMSA-N
MW329.27 g/mol
LogP3.02
Rot. Bonds4

About 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (PubChem CID 110211466) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
PubChem CID110211466
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESOCC[C@H]1CN2CCCC2CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2O/c17-15-4-3-12(8-16(15)18)9-20-11-13-2-1-6-19(13)10-14(20)5-7-21/h3-4,8,13-14,21H,1-2,5-7,9-11H2/t13?,14-/m0/s1
InChIKeyLJMPDSPPBXDVBE-KZUDCZAMSA-N
XLogP3.02
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol with MolForge

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Related Compounds

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CID 92599147
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CID 110211476
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CID 110211495
2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The IUPAC name of 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (CID 110211466) is 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is OCC[C@H]1CN2CCCC2CN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The InChIKey is LJMPDSPPBXDVBE-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c17-15-4-3-12(8-16(15)18)9-20-11-13-2-1-6-19(13)10-14(20)5-7-21/h3-4,8,13-14,21H,1-2,5-7,9-11H2/t13?,14-/m0/s1.
What are the key properties of 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol has a molecular weight of 329.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is sourced from PubChem (CID 110211466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).