tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride

C36H53ClN2O8 — CID 157050650

IUPACtert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride
SMILESCC(=O)C[C@@H](C)c1ccc(OC2CN(C(=O)OC(C)(C)C)C[C@@H]2O)cc1.CO[C@@H]1CNCC1Oc1ccc([C@H](C)CC(C)=O)cc1.Cl
InChIInChI=1S/C20H29NO5.C16H23NO3.ClH/c1-13(10-14(2)22)15-6-8-16(9-7-15)25-18-12-21(11-17(18)23)19(24)26-20(3,4)5;1-11(8-12(2)18)13-4-6-14(7-5-13)20-16-10-17-9-15(16)19-3;/h6-9,13,17-18,23H,10-12H2,1-5H3;4-7,11,15-17H,8-10H2,1-3H3;1H/t13-,17+,18?;11-,15-,16?;/m11./s1
InChIKeyAXSJTICOTJCZOL-TVWPSRJISA-N
MW677.28 g/mol
LogP5.68
Rot. Bonds11

About tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride

tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride (PubChem CID 157050650) has the molecular formula C36H53ClN2O8 and a molecular weight of 677.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride
PubChem CID157050650
Molecular FormulaC36H53ClN2O8
Molecular Weight677.28 g/mol
Exact Mass676.35
IUPAC Nametert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride
SMILESCC(=O)C[C@@H](C)c1ccc(OC2CN(C(=O)OC(C)(C)C)C[C@@H]2O)cc1.CO[C@@H]1CNCC1Oc1ccc([C@H](C)CC(C)=O)cc1.Cl
InChIInChI=1S/C20H29NO5.C16H23NO3.ClH/c1-13(10-14(2)22)15-6-8-16(9-7-15)25-18-12-21(11-17(18)23)19(24)26-20(3,4)5;1-11(8-12(2)18)13-4-6-14(7-5-13)20-16-10-17-9-15(16)19-3;/h6-9,13,17-18,23H,10-12H2,1-5H3;4-7,11,15-17H,8-10H2,1-3H3;1H/t13-,17+,18?;11-,15-,16?;/m11./s1
InChIKeyAXSJTICOTJCZOL-TVWPSRJISA-N
XLogP5.68
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.28
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride with MolForge

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Related Compounds

(2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 127035101
(2S)-4-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 127035245
Esmolol dimer
CID 71587371
3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylic acid
CID 90818722
benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 141247836
1-Methylpyrrolidin-1-ium;[1-methyl-1-[3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(2,2,2-trifluoroacetate)
CID 159426452
Cyclo-[VPPIFY]
CID 156587146
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-ium-1-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
CID 18176736
2-Amino-3-[4-[[2-oxo-3-(1-piperidin-4-ylethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
CID 18176737
2-Amino-3-[4-[[2-oxo-3-(1-piperidin-4-ylpropyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
CID 18176750
2-Amino-3-[4-[[2-oxo-3-(1-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
CID 18176771
3-[4-[[3-[(1-Methylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18176820

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride (CID 157050650) is tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride is CC(=O)C[C@@H](C)c1ccc(OC2CN(C(=O)OC(C)(C)C)C[C@@H]2O)cc1.CO[C@@H]1CNCC1Oc1ccc([C@H](C)CC(C)=O)cc1.Cl.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride?
The InChIKey is AXSJTICOTJCZOL-TVWPSRJISA-N. The full InChI is InChI=1S/C20H29NO5.C16H23NO3.ClH/c1-13(10-14(2)22)15-6-8-16(9-7-15)25-18-12-21(11-17(18)23)19(24)26-20(3,4)5;1-11(8-12(2)18)13-4-6-14(7-5-13)20-16-10-17-9-15(16)19-3;/h6-9,13,17-18,23H,10-12H2,1-5H3;4-7,11,15-17H,8-10H2,1-3H3;1H/t13-,17+,18?;11-,15-,16?;/m11./s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride?
tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride has a molecular weight of 677.28 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-4-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidine-1-carboxylate;(4R)-4-[4-[(4R)-4-methoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one;hydrochloride is sourced from PubChem (CID 157050650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).