[2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate

C20H25ClFN4O5+ — CID 122452871

IUPAC[2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate
SMILESCC(C)(CO)C[N+]1(OC(N)=O)CCn2c(Cl)c(-c3cccc(F)c3)c(OC(N)=O)c2C1
InChIInChI=1S/C20H24ClFN4O5/c1-20(2,11-27)10-26(31-19(24)29)7-6-25-14(9-26)16(30-18(23)28)15(17(25)21)12-4-3-5-13(22)8-12/h3-5,8,27H,6-7,9-11H2,1-2H3,(H3-,23,24,28,29)/p+1
InChIKeyGCQILVNULFEQJT-UHFFFAOYSA-O
MW455.89 g/mol
LogP2.76
Rot. Bonds6

About [2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate

[2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate (PubChem CID 122452871) has the molecular formula C20H25ClFN4O5+ and a molecular weight of 455.89 g/mol. Its IUPAC name is [2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate.

Molecular Properties

Compound Name[2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate
PubChem CID122452871
Molecular FormulaC20H25ClFN4O5+
Molecular Weight455.89 g/mol
Exact Mass455.15
IUPAC Name[2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate
SMILESCC(C)(CO)C[N+]1(OC(N)=O)CCn2c(Cl)c(-c3cccc(F)c3)c(OC(N)=O)c2C1
InChIInChI=1S/C20H24ClFN4O5/c1-20(2,11-27)10-26(31-19(24)29)7-6-25-14(9-26)16(30-18(23)28)15(17(25)21)12-4-3-5-13(22)8-12/h3-5,8,27H,6-7,9-11H2,1-2H3,(H3-,23,24,28,29)/p+1
InChIKeyGCQILVNULFEQJT-UHFFFAOYSA-O
XLogP2.76
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
CID 122452915
6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 66585025
tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 66585009
ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate
CID 66585038
6-chloro-7-(3-fluorophenyl)-2-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 66584839
3-(3-fluorophenoxy)-2,2-dimethylpropanamide
CID 82078068
1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3445576
2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 30823221
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134607641
methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate
CID 79440276
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68990158
2-amino-4-(3-fluorophenoxy)-2-methylbutan-1-ol
CID 64804560

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate?
The IUPAC name of [2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate (CID 122452871) is [2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate.
What is the SMILES notation for [2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate?
The canonical SMILES for [2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate is CC(C)(CO)C[N+]1(OC(N)=O)CCn2c(Cl)c(-c3cccc(F)c3)c(OC(N)=O)c2C1.
What is the InChIKey of [2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate?
The InChIKey is GCQILVNULFEQJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClFN4O5/c1-20(2,11-27)10-26(31-19(24)29)7-6-25-14(9-26)16(30-18(23)28)15(17(25)21)12-4-3-5-13(22)8-12/h3-5,8,27H,6-7,9-11H2,1-2H3,(H3-,23,24,28,29)/p+1.
What are the key properties of [2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate?
[2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate has a molecular weight of 455.89 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate is sourced from PubChem (CID 122452871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).