[4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate

C23H28N2O3 — CID 92764626

IUPAC[4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C23H28N2O3/c1-17(26)28-23-9-7-19(8-10-23)13-24-15-21-12-22(27)16-25(21)14-20(24)11-18-5-3-2-4-6-18/h2-10,20-22,27H,11-16H2,1H3/t20-,21+,22-/m1/s1
InChIKeyCYSJYORTRXJWKT-BHIFYINESA-N
MW380.49 g/mol
LogP2.47
Rot. Bonds5

About [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate

[4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate (PubChem CID 92764626) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate
PubChem CID92764626
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C23H28N2O3/c1-17(26)28-23-9-7-19(8-10-23)13-24-15-21-12-22(27)16-25(21)14-20(24)11-18-5-3-2-4-6-18/h2-10,20-22,27H,11-16H2,1H3/t20-,21+,22-/m1/s1
InChIKeyCYSJYORTRXJWKT-BHIFYINESA-N
XLogP2.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,7R,8aS)-3-benzyl-2-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 92600957
(3R,7R,8aR)-3-methyl-2-[(4-propan-2-yloxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95792295
[4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate
CID 151941436
(3R,5R)-1-benzyl-5-(methoxymethyl)pyrrolidin-3-ol
CID 14117026
2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol
CID 46953969
(3R,7R,8aS)-2-[(3-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857054
(3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857008
(3R,7R,8aR)-3-methyl-2-(3-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857055
(3S,7R)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110225834
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
(3S,7R,8aS)-3-benzyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
CID 92759328
[4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate
CID 71858448

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate (CID 92764626) is [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate?
The InChIKey is CYSJYORTRXJWKT-BHIFYINESA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17(26)28-23-9-7-19(8-10-23)13-24-15-21-12-22(27)16-25(21)14-20(24)11-18-5-3-2-4-6-18/h2-10,20-22,27H,11-16H2,1H3/t20-,21+,22-/m1/s1.
What are the key properties of [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate?
[4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate has a molecular weight of 380.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,7R,8aS)-3-benzyl-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl] acetate is sourced from PubChem (CID 92764626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).