tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate

C30H35NO6 — CID 102153212

IUPACtert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate
SMILESCOc1ccc(C(O[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H35NO6/c1-29(2,3)37-28(33)31-19-26(32)27(20-31)36-30(21-9-7-6-8-10-21,22-11-15-24(34-4)16-12-22)23-13-17-25(35-5)18-14-23/h6-18,26-27,32H,19-20H2,1-5H3/t26-,27+/m1/s1
InChIKeyCVBNBHLLSHTNKI-SXOMAYOGSA-N
MW505.61 g/mol
LogP4.99
Rot. Bonds7

About tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 102153212) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID102153212
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Nametert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate
SMILESCOc1ccc(C(O[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H35NO6/c1-29(2,3)37-28(33)31-19-26(32)27(20-31)36-30(21-9-7-6-8-10-21,22-11-15-24(34-4)16-12-22)23-13-17-25(35-5)18-14-23/h6-18,26-27,32H,19-20H2,1-5H3/t26-,27+/m1/s1
InChIKeyCVBNBHLLSHTNKI-SXOMAYOGSA-N
XLogP4.99
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6R,6aR)-6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176862335
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate
CID 161258104
tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
CID 10613806
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 4-[2-(4-methoxyphenoxy)propanoyl]piperazine-1-carboxylate
CID 51331914
1,4-bis[2-(4-methoxyphenyl)propan-2-yl]benzene;bis(tert-butyl morpholine-4-carboxylate)
CID 170603344
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-hydroxy-4-(4-phenoxyphenoxy)piperidine-1-carboxylate;ethanol
CID 139830630
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate (CID 102153212) is tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate is COc1ccc(C(O[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is CVBNBHLLSHTNKI-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H35NO6/c1-29(2,3)37-28(33)31-19-26(32)27(20-31)36-30(21-9-7-6-8-10-21,22-11-15-24(34-4)16-12-22)23-13-17-25(35-5)18-14-23/h6-18,26-27,32H,19-20H2,1-5H3/t26-,27+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 102153212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).