tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate

C24H35NO8 — CID 134969721

IUPACtert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1OC(CO)[C@@H](OCc2ccccc2)C=C1[C@@H](O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO8/c1-24(2,3)33-23(29)25-12-16(27)10-18(25)21(28)17-11-19(20(13-26)32-22(17)30-4)31-14-15-8-6-5-7-9-15/h5-9,11,16,18-22,26-28H,10,12-14H2,1-4H3/t16-,18-,19-,20?,21+,22+/m0/s1
InChIKeyDAUJXFRFBMXGFY-YMCZNTOGSA-N
MW465.54 g/mol
LogP1.59
Rot. Bonds7

About tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 134969721) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID134969721
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1OC(CO)[C@@H](OCc2ccccc2)C=C1[C@@H](O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO8/c1-24(2,3)33-23(29)25-12-16(27)10-18(25)21(28)17-11-19(20(13-26)32-22(17)30-4)31-14-15-8-6-5-7-9-15/h5-9,11,16,18-22,26-28H,10,12-14H2,1-4H3/t16-,18-,19-,20?,21+,22+/m0/s1
InChIKeyDAUJXFRFBMXGFY-YMCZNTOGSA-N
XLogP1.59
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R,6S,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446212
(5R,6R,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172462656
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335
Benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 139708118
benzyl (2S,4R)-2-(hydroxymethyl)-4-(1-methylcyclobutyl)oxypyrrolidine-1-carboxylate
CID 144223185
benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 162418686
tert-butyl (2S,4R)-4-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 89989930
benzyl (2R,3R,4R)-3-fluoro-2-(hydroxymethyl)-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 140679263
benzyl (2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 140679266
benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 140741827

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate (CID 134969721) is tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate is CO[C@@H]1OC(CO)[C@@H](OCc2ccccc2)C=C1[C@@H](O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DAUJXFRFBMXGFY-YMCZNTOGSA-N. The full InChI is InChI=1S/C24H35NO8/c1-24(2,3)33-23(29)25-12-16(27)10-18(25)21(28)17-11-19(20(13-26)32-22(17)30-4)31-14-15-8-6-5-7-9-15/h5-9,11,16,18-22,26-28H,10,12-14H2,1-4H3/t16-,18-,19-,20?,21+,22+/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134969721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).