tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate

C24H37NO5 — CID 101453201

IUPACtert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CC[C@@H](CC(=O)OC(C)(C)C)N1[C@@H](CO)c1ccccc1
InChIInChI=1S/C24H37NO5/c1-23(2,3)29-21(27)14-18-12-13-19(15-22(28)30-24(4,5)6)25(18)20(16-26)17-10-8-7-9-11-17/h7-11,18-20,26H,12-16H2,1-6H3/t18-,19+,20-/m0/s1
InChIKeyOTHNSOVGPMZHMX-ZCNNSNEGSA-N
MW419.56 g/mol
LogP4.02
Rot. Bonds7

About tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate

tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate (PubChem CID 101453201) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
PubChem CID101453201
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Nametert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CC[C@@H](CC(=O)OC(C)(C)C)N1[C@@H](CO)c1ccccc1
InChIInChI=1S/C24H37NO5/c1-23(2,3)29-21(27)14-18-12-13-19(15-22(28)30-24(4,5)6)25(18)20(16-26)17-10-8-7-9-11-17/h7-11,18-20,26H,12-16H2,1-6H3/t18-,19+,20-/m0/s1
InChIKeyOTHNSOVGPMZHMX-ZCNNSNEGSA-N
XLogP4.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
tert-butyl N-[[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-2-yl]methyl]carbamate
CID 59571671
tert-butyl N-[[1-(2-hydroxy-1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 23450123
tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxopiperazine-1-carboxylate
CID 11045432
tert-butyl 2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetate
CID 15391419
tert-butyl 3-[[(1R)-2-hydroxy-1-phenylethyl]amino]azetidine-1-carboxylate
CID 102672525
(2S)-2-[(2R,5S)-2,5-diphenylpyrrolidin-1-yl]-2-phenylethanol
CID 11089186
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
(2S)-2-[(2R,5S)-2-methyl-5-prop-2-enylpyrrolidin-1-yl]-2-phenylethanol
CID 10776787
tert-butyl 3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoate
CID 110903431
tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate
CID 167541486
tert-butyl N-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]cyclopentyl]carbamate
CID 107862557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate (CID 101453201) is tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CC[C@@H](CC(=O)OC(C)(C)C)N1[C@@H](CO)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate?
The InChIKey is OTHNSOVGPMZHMX-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H37NO5/c1-23(2,3)29-21(27)14-18-12-13-19(15-22(28)30-24(4,5)6)25(18)20(16-26)17-10-8-7-9-11-17/h7-11,18-20,26H,12-16H2,1-6H3/t18-,19+,20-/m0/s1.
What are the key properties of tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate?
tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate has a molecular weight of 419.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 101453201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).