tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate

C25H33NO6 — CID 56648856

IUPACtert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)COc1ccc(CO)cc1OCc1ccccc1
InChIInChI=1S/C25H33NO6/c1-25(2,3)32-24(29)26-13-7-10-20(26)21(28)17-31-22-12-11-19(15-27)14-23(22)30-16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,20-21,27-28H,7,10,13,15-17H2,1-3H3/t20-,21?/m0/s1
InChIKeyHEUNFMPESZSAFY-BGERDNNASA-N
MW443.54 g/mol
LogP3.90
Rot. Bonds8

About tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate (PubChem CID 56648856) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate
PubChem CID56648856
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Nametert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)COc1ccc(CO)cc1OCc1ccccc1
InChIInChI=1S/C25H33NO6/c1-25(2,3)32-24(29)26-13-7-10-20(26)21(28)17-31-22-12-11-19(15-27)14-23(22)30-16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,20-21,27-28H,7,10,13,15-17H2,1-3H3/t20-,21?/m0/s1
InChIKeyHEUNFMPESZSAFY-BGERDNNASA-N
XLogP3.90
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985144
tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 67439473
tert-butyl (2S)-2-[(1S)-1-hydroxy-2-[methyl(diphenyl)silyl]ethyl]piperidine-1-carboxylate
CID 166022734
tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
CID 100985094
benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 68745520
tert-butyl (2R)-2-[(1S)-1-hydroxy-3-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 51031819
tert-butyl 2-[(2-phenylmethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60557581
tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139613457

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate (CID 56648856) is tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(O)COc1ccc(CO)cc1OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is HEUNFMPESZSAFY-BGERDNNASA-N. The full InChI is InChI=1S/C25H33NO6/c1-25(2,3)32-24(29)26-13-7-10-20(26)21(28)17-31-22-12-11-19(15-27)14-23(22)30-16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,20-21,27-28H,7,10,13,15-17H2,1-3H3/t20-,21?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[1-hydroxy-2-[4-(hydroxymethyl)-2-phenylmethoxyphenoxy]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56648856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).