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

C11H17N3O5 — CID 126461169

IUPACmethyl N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-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]([C@@H](C)O)C(=O)N2C1
InChIInChI=1S/C11H17N3O5/c1-5(15)8-10(17)14-4-6(12-11(18)19-2)3-7(14)9(16)13-8/h5-8,15H,3-4H2,1-2H3,(H,12,18)(H,13,16)/t5-,6+,7+,8+/m1/s1
InChIKeyUUCLJRSBFRCLMA-KVPKETBZSA-N
MW271.27 g/mol
LogP-1.81
Rot. Bonds2

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

methyl N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate (PubChem CID 126461169) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
PubChem CID126461169
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Namemethyl N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-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]([C@@H](C)O)C(=O)N2C1
InChIInChI=1S/C11H17N3O5/c1-5(15)8-10(17)14-4-6(12-11(18)19-2)3-7(14)9(16)13-8/h5-8,15H,3-4H2,1-2H3,(H,12,18)(H,13,16)/t5-,6+,7+,8+/m1/s1
InChIKeyUUCLJRSBFRCLMA-KVPKETBZSA-N
XLogP-1.81
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate (CID 126461169) is methyl N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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]([C@@H](C)O)C(=O)N2C1.
What is the InChIKey of methyl N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The InChIKey is UUCLJRSBFRCLMA-KVPKETBZSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-5(15)8-10(17)14-4-6(12-11(18)19-2)3-7(14)9(16)13-8/h5-8,15H,3-4H2,1-2H3,(H,12,18)(H,13,16)/t5-,6+,7+,8+/m1/s1.
What are the key properties of methyl N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
methyl N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate has a molecular weight of 271.27 g/mol, XLogP of -1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate is sourced from PubChem (CID 126461169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).