(3S,7R,8aR)-2-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C15H21FN2O — CID 95856971

IUPAC(3S,7R,8aR)-2-[(2-fluorophenyl)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]2CN1Cc1ccccc1F
InChIInChI=1S/C15H21FN2O/c1-11-7-18-10-14(19)6-13(18)9-17(11)8-12-4-2-3-5-15(12)16/h2-5,11,13-14,19H,6-10H2,1H3/t11-,13+,14+/m0/s1
InChIKeyNATSZFVMWUSTQR-IACUBPJLSA-N
MW264.34 g/mol
LogP1.47
Rot. Bonds2

About (3S,7R,8aR)-2-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3S,7R,8aR)-2-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 95856971) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is (3S,7R,8aR)-2-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID95856971
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name(3S,7R,8aR)-2-[(2-fluorophenyl)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]2CN1Cc1ccccc1F
InChIInChI=1S/C15H21FN2O/c1-11-7-18-10-14(19)6-13(18)9-17(11)8-12-4-2-3-5-15(12)16/h2-5,11,13-14,19H,6-10H2,1H3/t11-,13+,14+/m0/s1
InChIKeyNATSZFVMWUSTQR-IACUBPJLSA-N
XLogP1.47
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,7R,8aR)-2-[(2-fluorophenyl)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-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 95856971) is (3S,7R,8aR)-2-[(2-fluorophenyl)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-[(2-fluorophenyl)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-[(2-fluorophenyl)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]2CN1Cc1ccccc1F.
What is the InChIKey of (3S,7R,8aR)-2-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is NATSZFVMWUSTQR-IACUBPJLSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-11-7-18-10-14(19)6-13(18)9-17(11)8-12-4-2-3-5-15(12)16/h2-5,11,13-14,19H,6-10H2,1H3/t11-,13+,14+/m0/s1.
What are the key properties of (3S,7R,8aR)-2-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R,8aR)-2-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 264.34 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aR)-2-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 95856971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).