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

C18H23N3O4 — CID 56858009

IUPACbenzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)CN2C1=O
InChIInChI=1S/C18H23N3O4/c1-11(2)15-17(23)21-9-13(8-14(21)16(22)20-15)19-18(24)25-10-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,24)(H,20,22)/t13-,14-,15-/m0/s1
InChIKeyYDKXOKULRMMDEH-KKUMJFAQSA-N
MW345.40 g/mol
LogP1.04
Rot. Bonds4

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

benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate (PubChem CID 56858009) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
PubChem CID56858009
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namebenzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)CN2C1=O
InChIInChI=1S/C18H23N3O4/c1-11(2)15-17(23)21-9-13(8-14(21)16(22)20-15)19-18(24)25-10-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,24)(H,20,22)/t13-,14-,15-/m0/s1
InChIKeyYDKXOKULRMMDEH-KKUMJFAQSA-N
XLogP1.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea
CID 56856851
1-[(3R,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1R)-1-phenylethyl]urea
CID 56856963
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methoxybenzamide
CID 56858043
benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126460691
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]carbamate
CID 124505476
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
benzyl N-[5-(cyclopropylmethyl)-1-propan-2-ylpiperidin-3-yl]carbamate
CID 112544983
benzyl N-[5-ethyl-1-(2-methylpropyl)piperidin-3-yl]carbamate
CID 112544957
N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56860270
2-(benzenesulfonyl)-N-(1,4-dioxo-3-propan-2-yl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)acetamide
CID 4204418

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The IUPAC name of benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate (CID 56858009) is benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)CN2C1=O.
What is the InChIKey of benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The InChIKey is YDKXOKULRMMDEH-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(2)15-17(23)21-9-13(8-14(21)16(22)20-15)19-18(24)25-10-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,24)(H,20,22)/t13-,14-,15-/m0/s1.
What are the key properties of benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate has a molecular weight of 345.40 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate is sourced from PubChem (CID 56858009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).