methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate

C29H54N2O10 — CID 162122637

IUPACmethane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
SMILESC.C.CCC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)[C@]1(C)O.CCC[C@@H]1C(=O)N[C@](CO)(C(=O)OC)[C@]1(C)O
InChIInChI=1S/C16H27NO5.C11H19NO5.2CH4/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20;1-4-5-7-8(14)12-11(6-13,9(15)17-3)10(7,2)16;;/h10,12,20H,7-9H2,1-6H3;7,13,16H,4-6H2,1-3H3,(H,12,14);2*1H4/t10-,12+,15-,16-;7-,10-,11-;;/m11../s1
InChIKeyZHPPSMSOZRYUAH-GJAUXCANSA-N
MW590.76 g/mol
LogP1.77
Rot. Bonds7

About methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate

methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate (PubChem CID 162122637) has the molecular formula C29H54N2O10 and a molecular weight of 590.76 g/mol. Its IUPAC name is methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
PubChem CID162122637
Molecular FormulaC29H54N2O10
Molecular Weight590.76 g/mol
Exact Mass590.38
IUPAC Namemethane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
SMILESC.C.CCC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)[C@]1(C)O.CCC[C@@H]1C(=O)N[C@](CO)(C(=O)OC)[C@]1(C)O
InChIInChI=1S/C16H27NO5.C11H19NO5.2CH4/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20;1-4-5-7-8(14)12-11(6-13,9(15)17-3)10(7,2)16;;/h10,12,20H,7-9H2,1-6H3;7,13,16H,4-6H2,1-3H3,(H,12,14);2*1H4/t10-,12+,15-,16-;7-,10-,11-;;/m11../s1
InChIKeyZHPPSMSOZRYUAH-GJAUXCANSA-N
XLogP1.77
TPSA171.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.76
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500157
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88260190
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 157390763
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (1R,2S,6R,9R)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 158595016
CID 159156116
CID 159156116
(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-4,5-dimethyl-3-propylpyrrolidin-2-one;(3R,5S)-5-(hydroxymethyl)-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate;methyl (2S,4R)-2-(hydroxymethyl)-1,3,3-trimethyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 161844258
methyl (3S,6R,7R,7aS)-3-tert-butyl-7-hydroxy-6-(3-hydroxypropyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 45258410

Frequently Asked Questions

What is the IUPAC name of methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
The IUPAC name of methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate (CID 162122637) is methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
The canonical SMILES for methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate is C.C.CCC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)[C@]1(C)O.CCC[C@@H]1C(=O)N[C@](CO)(C(=O)OC)[C@]1(C)O.
What is the InChIKey of methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
The InChIKey is ZHPPSMSOZRYUAH-GJAUXCANSA-N. The full InChI is InChI=1S/C16H27NO5.C11H19NO5.2CH4/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20;1-4-5-7-8(14)12-11(6-13,9(15)17-3)10(7,2)16;;/h10,12,20H,7-9H2,1-6H3;7,13,16H,4-6H2,1-3H3,(H,12,14);2*1H4/t10-,12+,15-,16-;7-,10-,11-;;/m11../s1.
What are the key properties of methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate has a molecular weight of 590.76 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 162122637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).