methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C16H21N3O3 — CID 134786967

IUPACmethyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)N1CCN2C[C@@H](C(N)=O)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C16H21N3O3/c1-22-16(21)19-8-7-18-9-12(15(17)20)14(13(18)10-19)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3,(H2,17,20)/t12-,13-,14+/m1/s1
InChIKeyKNTHTEBEUHYZNF-MCIONIFRSA-N
MW303.36 g/mol
LogP0.64
Rot. Bonds2

About methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 134786967) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID134786967
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namemethyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)N1CCN2C[C@@H](C(N)=O)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C16H21N3O3/c1-22-16(21)19-8-7-18-9-12(15(17)20)14(13(18)10-19)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3,(H2,17,20)/t12-,13-,14+/m1/s1
InChIKeyKNTHTEBEUHYZNF-MCIONIFRSA-N
XLogP0.64
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 134786967) is methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is COC(=O)N1CCN2C[C@@H](C(N)=O)[C@H](c3ccccc3)[C@H]2C1.
What is the InChIKey of methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is KNTHTEBEUHYZNF-MCIONIFRSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-22-16(21)19-8-7-18-9-12(15(17)20)14(13(18)10-19)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3,(H2,17,20)/t12-,13-,14+/m1/s1.
What are the key properties of methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S,8R,8aS)-7-carbamoyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 134786967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).