2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

C17H23ClN2O3 — CID 110211476

IUPAC2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESOCC[C@H]1CN2CCCC2CN1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H23ClN2O3/c18-15-7-17-16(22-11-23-17)6-12(15)8-20-10-13-2-1-4-19(13)9-14(20)3-5-21/h6-7,13-14,21H,1-5,8-11H2/t13?,14-/m0/s1
InChIKeyGDHZTLHBKZXAGP-KZUDCZAMSA-N
MW338.84 g/mol
LogP2.10
Rot. Bonds4

About 2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (PubChem CID 110211476) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
PubChem CID110211476
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESOCC[C@H]1CN2CCCC2CN1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H23ClN2O3/c18-15-7-17-16(22-11-23-17)6-12(15)8-20-10-13-2-1-4-19(13)9-14(20)3-5-21/h6-7,13-14,21H,1-5,8-11H2/t13?,14-/m0/s1
InChIKeyGDHZTLHBKZXAGP-KZUDCZAMSA-N
XLogP2.10
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)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

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
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6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzodioxol-5-ol
CID 78997307
(3R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211287
(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792187
2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 92599147
(3S,7R,8aR)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95792258
2-[(3S)-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
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2-[(2R)-4-cyclobutyl-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 98580104
2-[(3S,8aR)-2-[(2-thiomorpholin-4-ylpyrimidin-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 92577859
2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126435985

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The IUPAC name of 2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (CID 110211476) is 2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)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-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is OCC[C@H]1CN2CCCC2CN1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The InChIKey is GDHZTLHBKZXAGP-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c18-15-7-17-16(22-11-23-17)6-12(15)8-20-10-13-2-1-4-19(13)9-14(20)3-5-21/h6-7,13-14,21H,1-5,8-11H2/t13?,14-/m0/s1.
What are the key properties of 2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol has a molecular weight of 338.84 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is sourced from PubChem (CID 110211476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).