tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate

C28H42N4O8 — CID 161258104

IUPACtert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)CC1O.COC1CN(C(=O)OC(C)(C)C)CC1Oc1cnc2ccccc2n1
InChIInChI=1S/C18H23N3O4.C10H19NO4/c1-18(2,3)25-17(22)21-10-14(23-4)15(11-21)24-16-9-19-12-7-5-6-8-13(12)20-16;1-10(2,3)15-9(13)11-5-7(12)8(6-11)14-4/h5-9,14-15H,10-11H2,1-4H3;7-8,12H,5-6H2,1-4H3
InChIKeyVCETUXOQSRGTNP-UHFFFAOYSA-N
MW562.66 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate (PubChem CID 161258104) has the molecular formula C28H42N4O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate
PubChem CID161258104
Molecular FormulaC28H42N4O8
Molecular Weight562.66 g/mol
Exact Mass562.30
IUPAC Nametert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)CC1O.COC1CN(C(=O)OC(C)(C)C)CC1Oc1cnc2ccccc2n1
InChIInChI=1S/C18H23N3O4.C10H19NO4/c1-18(2,3)25-17(22)21-10-14(23-4)15(11-21)24-16-9-19-12-7-5-6-8-13(12)20-16;1-10(2,3)15-9(13)11-5-7(12)8(6-11)14-4/h5-9,14-15H,10-11H2,1-4H3;7-8,12H,5-6H2,1-4H3
InChIKeyVCETUXOQSRGTNP-UHFFFAOYSA-N
XLogP3.26
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S)-3-(2-quinoxalin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172159
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate
CID 102153212
tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
CID 71303203
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl 3-pyridin-2-yloxy-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214557
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
1-methyl-4-(4-quinoxalin-2-yloxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 90560043
N-tert-butyl-3-quinoxalin-2-yloxypyrrolidine-1-carboxamide
CID 126850655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate (CID 161258104) is tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate is COC1CN(C(=O)OC(C)(C)C)CC1O.COC1CN(C(=O)OC(C)(C)C)CC1Oc1cnc2ccccc2n1.
What is the InChIKey of tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate?
The InChIKey is VCETUXOQSRGTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4.C10H19NO4/c1-18(2,3)25-17(22)21-10-14(23-4)15(11-21)24-16-9-19-12-7-5-6-8-13(12)20-16;1-10(2,3)15-9(13)11-5-7(12)8(6-11)14-4/h5-9,14-15H,10-11H2,1-4H3;7-8,12H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate has a molecular weight of 562.66 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 161258104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).