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

C16H18ClN3O4 — CID 126460729

IUPAC(4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
SMILESCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Oc3ccc(Cl)cc3)CN2C1=O
InChIInChI=1S/C16H18ClN3O4/c1-2-12-15(22)20-8-10(7-13(20)14(21)19-12)18-16(23)24-11-5-3-9(17)4-6-11/h3-6,10,12-13H,2,7-8H2,1H3,(H,18,23)(H,19,21)/t10-,12-,13-/m0/s1
InChIKeyVSZOTAUQMWHNCH-DRZSPHRISA-N
MW351.79 g/mol
LogP1.31
Rot. Bonds3

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

(4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate (PubChem CID 126460729) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is (4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
PubChem CID126460729
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name(4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
SMILESCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Oc3ccc(Cl)cc3)CN2C1=O
InChIInChI=1S/C16H18ClN3O4/c1-2-12-15(22)20-8-10(7-13(20)14(21)19-12)18-16(23)24-11-5-3-9(17)4-6-11/h3-6,10,12-13H,2,7-8H2,1H3,(H,18,23)(H,19,21)/t10-,12-,13-/m0/s1
InChIKeyVSZOTAUQMWHNCH-DRZSPHRISA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126460614
(4-fluorophenyl) N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461061
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
CID 56857038
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126460736
1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea
CID 126460867
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5-difluorobenzamide
CID 56857674
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
CID 56859099
(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate
CID 126460634
1-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)urea
CID 56857871
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56858734

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The IUPAC name of (4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate (CID 126460729) is (4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate.
What is the SMILES notation for (4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The canonical SMILES for (4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate is CC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Oc3ccc(Cl)cc3)CN2C1=O.
What is the InChIKey of (4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
The InChIKey is VSZOTAUQMWHNCH-DRZSPHRISA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-2-12-15(22)20-8-10(7-13(20)14(21)19-12)18-16(23)24-11-5-3-9(17)4-6-11/h3-6,10,12-13H,2,7-8H2,1H3,(H,18,23)(H,19,21)/t10-,12-,13-/m0/s1.
What are the key properties of (4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate?
(4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-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 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate is sourced from PubChem (CID 126460729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).