(3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid

C16H22N2O3 — CID 66972950

IUPAC(3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC1[C@H]2C[C@@H](O)CN2C[C@@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C16H22N2O3/c1-11-14-7-13(19)9-17(14)10-15(16(20)21)18(11)8-12-5-3-2-4-6-12/h2-6,11,13-15,19H,7-10H2,1H3,(H,20,21)/t11?,13-,14-,15+/m1/s1
InChIKeyGSCRGEGESUIEAY-WKOCEIDGSA-N
MW290.36 g/mol
LogP0.78
Rot. Bonds3

About (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid

(3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid (PubChem CID 66972950) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
PubChem CID66972950
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC1[C@H]2C[C@@H](O)CN2C[C@@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C16H22N2O3/c1-11-14-7-13(19)9-17(14)10-15(16(20)21)18(11)8-12-5-3-2-4-6-12/h2-6,11,13-15,19H,7-10H2,1H3,(H,20,21)/t11?,13-,14-,15+/m1/s1
InChIKeyGSCRGEGESUIEAY-WKOCEIDGSA-N
XLogP0.78
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid with MolForge

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Related Compounds

(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
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dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
4-hydroxy-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 65487736
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
(2R,4S,5S)-1-benzyl-5-ethenylpyrrolidine-2,4-dicarboxylic acid
CID 152761596
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)propan-1-one
CID 110393858
(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde
CID 59910953
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
3-benzylimidazolidine-1,5-dicarboxylic acid
CID 123700435
1-benzyl-5-fluoropiperidin-3-ol;ethane
CID 156839971

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The IUPAC name of (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid (CID 66972950) is (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The canonical SMILES for (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid is CC1[C@H]2C[C@@H](O)CN2C[C@@H](C(=O)O)N1Cc1ccccc1.
What is the InChIKey of (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The InChIKey is GSCRGEGESUIEAY-WKOCEIDGSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-14-7-13(19)9-17(14)10-15(16(20)21)18(11)8-12-5-3-2-4-6-12/h2-6,11,13-15,19H,7-10H2,1H3,(H,20,21)/t11?,13-,14-,15+/m1/s1.
What are the key properties of (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid?
(3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aR)-2-benzyl-7-hydroxy-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 66972950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).