methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate

C16H18ClN3O4 — CID 126461602

IUPACmethyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
SMILESCOC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1
InChIInChI=1S/C16H18ClN3O4/c1-24-16(23)18-11-7-13-14(21)19-12(15(22)20(13)8-11)6-9-2-4-10(17)5-3-9/h2-5,11-13H,6-8H2,1H3,(H,18,23)(H,19,21)/t11-,12-,13-/m0/s1
InChIKeyHEJNVQFEWHITST-AVGNSLFASA-N
MW351.79 g/mol
LogP0.71
Rot. Bonds3

About methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate

methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate (PubChem CID 126461602) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
PubChem CID126461602
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Namemethyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
SMILESCOC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1
InChIInChI=1S/C16H18ClN3O4/c1-24-16(23)18-11-7-13-14(21)19-12(15(22)20(13)8-11)6-9-2-4-10(17)5-3-9/h2-5,11-13H,6-8H2,1H3,(H,18,23)(H,19,21)/t11-,12-,13-/m0/s1
InChIKeyHEJNVQFEWHITST-AVGNSLFASA-N
XLogP0.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The IUPAC name of methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate (CID 126461602) is methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The canonical SMILES for methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate is COC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1.
What is the InChIKey of methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The InChIKey is HEJNVQFEWHITST-AVGNSLFASA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-24-16(23)18-11-7-13-14(21)19-12(15(22)20(13)8-11)6-9-2-4-10(17)5-3-9/h2-5,11-13H,6-8H2,1H3,(H,18,23)(H,19,21)/t11-,12-,13-/m0/s1.
What are the key properties of methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate has a molecular weight of 351.79 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate is sourced from PubChem (CID 126461602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).