methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C17H27N3O5 — CID 66973381

IUPACmethyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC([C@@H]2CN3CCC[C@@H]3CN2C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(22)20-8-11-6-5-7-19(11)9-13(20)14-18-12(10-24-14)15(21)23-4/h11-13H,5-10H2,1-4H3/t11-,12?,13+/m1/s1
InChIKeyWBXMPAUJUJXQDY-YPHAAILGSA-N
MW353.42 g/mol
LogP1.04
Rot. Bonds2

About methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 66973381) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID66973381
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Namemethyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC([C@@H]2CN3CCC[C@@H]3CN2C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(22)20-8-11-6-5-7-19(11)9-13(20)14-18-12(10-24-14)15(21)23-4/h11-13H,5-10H2,1-4H3/t11-,12?,13+/m1/s1
InChIKeyWBXMPAUJUJXQDY-YPHAAILGSA-N
XLogP1.04
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl (4S)-2-[(2S,4S)-4-diphenylphosphinothioyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10874944
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate
CID 118992992
1-O-tert-butyl 2-O-methyl (4S)-4-pyrrolidin-1-ylpyrrolidine-1,2-dicarboxylate
CID 142867746
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 70943313
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 171840510
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate
CID 155052789
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 66973381) is methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC([C@@H]2CN3CCC[C@@H]3CN2C(=O)OC(C)(C)C)=N1.
What is the InChIKey of methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is WBXMPAUJUJXQDY-YPHAAILGSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-17(2,3)25-16(22)20-8-11-6-5-7-19(11)9-13(20)14-18-12(10-24-14)15(21)23-4/h11-13H,5-10H2,1-4H3/t11-,12?,13+/m1/s1.
What are the key properties of methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 66973381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).