[1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate

C20H26N4O5 — CID 122452882

IUPAC[1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
SMILESCOc1ccc(-c2cn3c(c2OC(N)=O)C(C(C)(C)C)N(OC(N)=O)CC3)cc1
InChIInChI=1S/C20H26N4O5/c1-20(2,3)17-15-16(28-18(21)25)14(12-5-7-13(27-4)8-6-12)11-23(15)9-10-24(17)29-19(22)26/h5-8,11,17H,9-10H2,1-4H3,(H2,21,25)(H2,22,26)
InChIKeyAAFHWMYGKWJRSW-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.03
Rot. Bonds4

About [1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate

[1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate (PubChem CID 122452882) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate.

Molecular Properties

Compound Name[1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
PubChem CID122452882
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name[1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
SMILESCOc1ccc(-c2cn3c(c2OC(N)=O)C(C(C)(C)C)N(OC(N)=O)CC3)cc1
InChIInChI=1S/C20H26N4O5/c1-20(2,3)17-15-16(28-18(21)25)14(12-5-7-13(27-4)8-6-12)11-23(15)9-10-24(17)29-19(22)26/h5-8,11,17H,9-10H2,1-4H3,(H2,21,25)(H2,22,26)
InChIKeyAAFHWMYGKWJRSW-UHFFFAOYSA-N
XLogP3.03
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5-methoxy-2-phenylphenyl) carbamate
CID 121375018
1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 71588152
N-hydroxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 87400677
3-hydroxy-4-(4-methoxyphenyl)benzoic acid
CID 53225437
tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710663
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
6,7-dimethoxy-4-(4-methoxyphenyl)-2-methylisoquinolin-1-one
CID 11782327
4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312133
[3-(4-methoxyphenoxy)-4-(4-methoxyphenyl)phenyl]-piperidin-1-ylmethanone
CID 23264012
2-(4-methoxyphenyl)-2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]propan-1-one
CID 75383198
4-(4-methoxyphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312206
(3R)-3-hydroxy-1-[2-(4-methoxyphenyl)-2-methylpropanoyl]piperidine-3-carboxamide
CID 129486064

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
The IUPAC name of [1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate (CID 122452882) is [1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate.
What is the SMILES notation for [1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
The canonical SMILES for [1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate is COc1ccc(-c2cn3c(c2OC(N)=O)C(C(C)(C)C)N(OC(N)=O)CC3)cc1.
What is the InChIKey of [1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
The InChIKey is AAFHWMYGKWJRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-20(2,3)17-15-16(28-18(21)25)14(12-5-7-13(27-4)8-6-12)11-23(15)9-10-24(17)29-19(22)26/h5-8,11,17H,9-10H2,1-4H3,(H2,21,25)(H2,22,26).
What are the key properties of [1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
[1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate has a molecular weight of 402.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-2-carbamoyloxy-7-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate is sourced from PubChem (CID 122452882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).