tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

C36H52N2O7 — CID 160615432

IUPACtert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1CC(O)[C@](C)(C(=O)OC(C)(C)C)C1.C[C@@H](c1ccccc1)N1C[C@@](C)(C(=O)OC(C)(C)C)C(O)C1=O
InChIInChI=1S/C18H25NO4.C18H27NO3/c1-12(13-9-7-6-8-10-13)19-11-18(5,14(20)15(19)21)16(22)23-17(2,3)4;1-13(14-9-7-6-8-10-14)19-11-15(20)18(5,12-19)16(21)22-17(2,3)4/h6-10,12,14,20H,11H2,1-5H3;6-10,13,15,20H,11-12H2,1-5H3/t12-,14?,18+;13-,15?,18+/m00/s1
InChIKeyRGAJFYFMAIYDBQ-CGYJTWEESA-N
MW624.82 g/mol
LogP5.07
Rot. Bonds6

About tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 160615432) has the molecular formula C36H52N2O7 and a molecular weight of 624.82 g/mol. Its IUPAC name is tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID160615432
Molecular FormulaC36H52N2O7
Molecular Weight624.82 g/mol
Exact Mass624.38
IUPAC Nametert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1CC(O)[C@](C)(C(=O)OC(C)(C)C)C1.C[C@@H](c1ccccc1)N1C[C@@](C)(C(=O)OC(C)(C)C)C(O)C1=O
InChIInChI=1S/C18H25NO4.C18H27NO3/c1-12(13-9-7-6-8-10-13)19-11-18(5,14(20)15(19)21)16(22)23-17(2,3)4;1-13(14-9-7-6-8-10-14)19-11-15(20)18(5,12-19)16(21)22-17(2,3)4/h6-10,12,14,20H,11H2,1-5H3;6-10,13,15,20H,11-12H2,1-5H3/t12-,14?,18+;13-,15?,18+/m00/s1
InChIKeyRGAJFYFMAIYDBQ-CGYJTWEESA-N
XLogP5.07
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-hydroxy-3-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 68945895
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 143715078
tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 87420592
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 161113047
tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160828848
ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
CID 101489171
(4R)-4-hydroxy-3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 99770501
tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate
CID 67491446
tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 86664648
(3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
CID 143715102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 160615432) is tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@@H](c1ccccc1)N1CC(O)[C@](C)(C(=O)OC(C)(C)C)C1.C[C@@H](c1ccccc1)N1C[C@@](C)(C(=O)OC(C)(C)C)C(O)C1=O.
What is the InChIKey of tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is RGAJFYFMAIYDBQ-CGYJTWEESA-N. The full InChI is InChI=1S/C18H25NO4.C18H27NO3/c1-12(13-9-7-6-8-10-13)19-11-18(5,14(20)15(19)21)16(22)23-17(2,3)4;1-13(14-9-7-6-8-10-14)19-11-15(20)18(5,12-19)16(21)22-17(2,3)4/h6-10,12,14,20H,11H2,1-5H3;6-10,13,15,20H,11-12H2,1-5H3/t12-,14?,18+;13-,15?,18+/m00/s1.
What are the key properties of tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 624.82 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 160615432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).