tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate

C21H30N4O4 — CID 135205203

IUPACtert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C21H30N4O4/c1-13-10-24(20(27)29-21(2,3)4)11-15(13)16-12-25-17(19(26)23-16)9-22-18(25)14-5-7-28-8-6-14/h9,12-15H,5-8,10-11H2,1-4H3,(H,23,26)/t13-,15-/m1/s1
InChIKeyDRMPBPFTGROHRF-UKRRQHHQSA-N
MW402.50 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate (PubChem CID 135205203) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate
PubChem CID135205203
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nametert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C21H30N4O4/c1-13-10-24(20(27)29-21(2,3)4)11-15(13)16-12-25-17(19(26)23-16)9-22-18(25)14-5-7-28-8-6-14/h9,12-15H,5-8,10-11H2,1-4H3,(H,23,26)/t13-,15-/m1/s1
InChIKeyDRMPBPFTGROHRF-UKRRQHHQSA-N
XLogP2.89
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride
CID 158493462
1-bromo-6-[(3S,4S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one
CID 170187249
3-(oxan-4-yl)-6-[[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methyl]-7H-imidazo[1,5-a]pyrazin-8-one
CID 71550562
tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 172644826
tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate
CID 172992982
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 162382405
tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403835
6-methyl-3-(2-methyloxolan-3-yl)-7H-imidazo[1,5-a]pyrazin-8-one
CID 122652329
tert-butyl (3R)-3-methyl-4-[6-(oxan-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 126850150
tert-butyl 3-[4-(9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidine-1-carboxylate
CID 164545903

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate (CID 135205203) is tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is DRMPBPFTGROHRF-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-13-10-24(20(27)29-21(2,3)4)11-15(13)16-12-25-17(19(26)23-16)9-22-18(25)14-5-7-28-8-6-14/h9,12-15H,5-8,10-11H2,1-4H3,(H,23,26)/t13-,15-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135205203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).