[1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate

C22H27FN4O4 — CID 122452903

IUPAC[1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
SMILESCC(C)(C)C1c2c(OC(N)=O)c(-c3ccccc3F)c(C3CC3)n2CCN1OC(N)=O
InChIInChI=1S/C22H27FN4O4/c1-22(2,3)19-17-18(30-20(24)28)15(13-6-4-5-7-14(13)23)16(12-8-9-12)26(17)10-11-27(19)31-21(25)29/h4-7,12,19H,8-11H2,1-3H3,(H2,24,28)(H2,25,29)
InChIKeyAQRHMQWEGCMHCZ-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.04
Rot. Bonds4

About [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate

[1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate (PubChem CID 122452903) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate.

Molecular Properties

Compound Name[1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
PubChem CID122452903
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Name[1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
SMILESCC(C)(C)C1c2c(OC(N)=O)c(-c3ccccc3F)c(C3CC3)n2CCN1OC(N)=O
InChIInChI=1S/C22H27FN4O4/c1-22(2,3)19-17-18(30-20(24)28)15(13-6-4-5-7-14(13)23)16(12-8-9-12)26(17)10-11-27(19)31-21(25)29/h4-7,12,19H,8-11H2,1-3H3,(H2,24,28)(H2,25,29)
InChIKeyAQRHMQWEGCMHCZ-UHFFFAOYSA-N
XLogP4.04
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate with MolForge

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Related Compounds

(1-tert-butyl-2-carbamoyloxy-6-fluoro-7-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl) carbamate
CID 122452919
[1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
CID 122452910
[1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-[4-(methanesulfonamido)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
CID 122452938
2-tert-butyl-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 141326248
3,5-difluoro-4-(2-fluorophenyl)benzoic acid
CID 170919050
2-(2-tert-butylpiperidin-1-yl)-2-(2-fluorophenyl)acetamide
CID 123930351
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate
CID 90542621
(2-amino-4,5-difluorophenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62091602
1-[2-(2-fluorophenyl)-3,6-dimethylphenyl]piperidin-4-ol
CID 54082459
(E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal
CID 87978246
4-(2-fluorophenyl)-3-isocyanobenzoic acid
CID 59781677

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
The IUPAC name of [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate (CID 122452903) is [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate.
What is the SMILES notation for [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
The canonical SMILES for [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate is CC(C)(C)C1c2c(OC(N)=O)c(-c3ccccc3F)c(C3CC3)n2CCN1OC(N)=O.
What is the InChIKey of [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
The InChIKey is AQRHMQWEGCMHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-22(2,3)19-17-18(30-20(24)28)15(13-6-4-5-7-14(13)23)16(12-8-9-12)26(17)10-11-27(19)31-21(25)29/h4-7,12,19H,8-11H2,1-3H3,(H2,24,28)(H2,25,29).
What are the key properties of [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
[1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate has a molecular weight of 430.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-2-carbamoyloxy-6-cyclopropyl-7-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate is sourced from PubChem (CID 122452903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).