3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid

C26H33NO7 — CID 11846675

IUPAC3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H33NO7/c1-5-32-24(30)22(23(28)29)14-20-13-21(15-27(20)25(31)34-26(2,3)4)33-16-17-10-11-18-8-6-7-9-19(18)12-17/h6-12,20-22H,5,13-16H2,1-4H3,(H,28,29)/t20-,21-,22?/m1/s1
InChIKeyWYAZDIJNARNHPU-JAZPPYFYSA-N
MW471.55 g/mol
LogP4.39
Rot. Bonds8

About 3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid

3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid (PubChem CID 11846675) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid
PubChem CID11846675
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H33NO7/c1-5-32-24(30)22(23(28)29)14-20-13-21(15-27(20)25(31)34-26(2,3)4)33-16-17-10-11-18-8-6-7-9-19(18)12-17/h6-12,20-22H,5,13-16H2,1-4H3,(H,28,29)/t20-,21-,22?/m1/s1
InChIKeyWYAZDIJNARNHPU-JAZPPYFYSA-N
XLogP4.39
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-phenylmethoxypropanoic acid
CID 57880911
(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-phenylmethoxypropanoic acid
CID 68370358
tert-butyl (2S,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 86635986
3-[(2S,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-1-(tert-butoxycarbonyl)-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid
CID 86635987
tert-butyl (2S,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 86636015
(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 87674432
Tert-butyl 4-[4-(3-ethoxy-3-oxopropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 177726854
Syxqknyseqxngc-ilbgxumgsa-
CID 14429458
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-1,3-oxazolidin-2-one
CID 15526516
tert-butyl (2R,3R)-5-methoxy-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate
CID 24851381
1-Fluorenylmethyloxycarbonyl-2-methyl-4-hydroxy-5-benzylpyrrolidine-3-carboxylic acid
CID 129830840
(4R)-3-[(2R)-2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoyl]-4-propyl-1,3-oxazolidin-2-one
CID 134936441

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid (CID 11846675) is 3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid is CCOC(=O)C(C[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid?
The InChIKey is WYAZDIJNARNHPU-JAZPPYFYSA-N. The full InChI is InChI=1S/C26H33NO7/c1-5-32-24(30)22(23(28)29)14-20-13-21(15-27(20)25(31)34-26(2,3)4)33-16-17-10-11-18-8-6-7-9-19(18)12-17/h6-12,20-22H,5,13-16H2,1-4H3,(H,28,29)/t20-,21-,22?/m1/s1.
What are the key properties of 3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid?
3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid has a molecular weight of 471.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 11846675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).