(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

C16H21ClN2O3 — CID 95792258

IUPAC(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
SMILESC[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H21ClN2O3/c1-10-5-19-8-13(20)3-12(19)7-18(10)6-11-2-15-16(4-14(11)17)22-9-21-15/h2,4,10,12-13,20H,3,5-9H2,1H3/t10-,12+,13+/m0/s1
InChIKeyCOHAKBKQYHEPDX-CYZMBNFOSA-N
MW324.81 g/mol
LogP1.71
Rot. Bonds2

About (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

(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 (PubChem CID 95792258) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95792258
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name(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
SMILESC[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H21ClN2O3/c1-10-5-19-8-13(20)3-12(19)7-18(10)6-11-2-15-16(4-14(11)17)22-9-21-15/h2,4,10,12-13,20H,3,5-9H2,1H3/t10-,12+,13+/m0/s1
InChIKeyCOHAKBKQYHEPDX-CYZMBNFOSA-N
XLogP1.71
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of (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?
The InChIKey is COHAKBKQYHEPDX-CYZMBNFOSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-10-5-19-8-13(20)3-12(19)7-18(10)6-11-2-15-16(4-14(11)17)22-9-21-15/h2,4,10,12-13,20H,3,5-9H2,1H3/t10-,12+,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 324.81 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95792258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).