tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate

C21H31FN4O2 — CID 153372011

IUPACtert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate
SMILESCC1CNCC2c3ccc(NC4CN(C(=O)OC(C)(C)C)CC4F)cc3CN12
InChIInChI=1S/C21H31FN4O2/c1-13-8-23-9-19-16-6-5-15(7-14(16)10-26(13)19)24-18-12-25(11-17(18)22)20(27)28-21(2,3)4/h5-7,13,17-19,23-24H,8-12H2,1-4H3
InChIKeyKFUYMPLKPGHUMQ-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 153372011) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate
PubChem CID153372011
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Nametert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate
SMILESCC1CNCC2c3ccc(NC4CN(C(=O)OC(C)(C)C)CC4F)cc3CN12
InChIInChI=1S/C21H31FN4O2/c1-13-8-23-9-19-16-6-5-15(7-14(16)10-26(13)19)24-18-12-25(11-17(18)22)20(27)28-21(2,3)4/h5-7,13,17-19,23-24H,8-12H2,1-4H3
InChIKeyKFUYMPLKPGHUMQ-UHFFFAOYSA-N
XLogP2.90
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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8-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
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US10662159, Example 47
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US10662159, Example 29
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US11787802, Example 148
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tert-butyl 4-(2,3-dihydro-1H-indol-3-yl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate (CID 153372011) is tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate is CC1CNCC2c3ccc(NC4CN(C(=O)OC(C)(C)C)CC4F)cc3CN12.
What is the InChIKey of tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is KFUYMPLKPGHUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-13-8-23-9-19-16-6-5-15(7-14(16)10-26(13)19)24-18-12-25(11-17(18)22)20(27)28-21(2,3)4/h5-7,13,17-19,23-24H,8-12H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 390.50 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[(4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153372011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).