(2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid

C20H26FN3O3 — CID 18439814

IUPAC(2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)O
InChIInChI=1S/C20H26FN3O3/c1-13-10-14(21)2-4-17(13)18-11-15(6-7-24(18)20(26)27)22-8-9-23-16(12-22)3-5-19(23)25/h2,4,10,15-16,18H,3,5-9,11-12H2,1H3,(H,26,27)/t15-,16+,18-/m1/s1
InChIKeyAXYZWPCBZJJNSU-SOLBZPMBSA-N
MW375.44 g/mol
LogP2.62
Rot. Bonds2

About (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid

(2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid (PubChem CID 18439814) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
PubChem CID18439814
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name(2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)O
InChIInChI=1S/C20H26FN3O3/c1-13-10-14(21)2-4-17(13)18-11-15(6-7-24(18)20(26)27)22-8-9-23-16(12-22)3-5-19(23)25/h2,4,10,15-16,18H,3,5-9,11-12H2,1H3,(H,26,27)/t15-,16+,18-/m1/s1
InChIKeyAXYZWPCBZJJNSU-SOLBZPMBSA-N
XLogP2.62
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid (CID 18439814) is (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)O.
What is the InChIKey of (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The InChIKey is AXYZWPCBZJJNSU-SOLBZPMBSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-13-10-14(21)2-4-17(13)18-11-15(6-7-24(18)20(26)27)22-8-9-23-16(12-22)3-5-19(23)25/h2,4,10,15-16,18H,3,5-9,11-12H2,1H3,(H,26,27)/t15-,16+,18-/m1/s1.
What are the key properties of (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
(2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid has a molecular weight of 375.44 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 18439814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).