2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C20H27NO6 — CID 7569403

IUPAC2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-13(22)14-8-9-17(25-5)15(11-14)12-26-18(23)16-7-6-10-21(16)19(24)27-20(2,3)4/h8-9,11,16H,6-7,10,12H2,1-5H3/t16-/m0/s1
InChIKeyKPPRUJSUPIDDEU-INIZCTEOSA-N
MW377.44 g/mol
LogP3.34
Rot. Bonds5

About 2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 7569403) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID7569403
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-13(22)14-8-9-17(25-5)15(11-14)12-26-18(23)16-7-6-10-21(16)19(24)27-20(2,3)4/h8-9,11,16H,6-7,10,12H2,1-5H3/t16-/m0/s1
InChIKeyKPPRUJSUPIDDEU-INIZCTEOSA-N
XLogP3.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908691
2-(5-acetyl-2-methoxyphenyl)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone
CID 71911930
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
CID 145111822
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-[2-(5-acetyl-2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 119176135
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
2-(5-acetyl-2-methoxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 42932877
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
CID 155769942
CID 155769942
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386

Frequently Asked Questions

What is the IUPAC name of 2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 7569403) is 2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is COc1ccc(C(C)=O)cc1COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is KPPRUJSUPIDDEU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27NO6/c1-13(22)14-8-9-17(25-5)15(11-14)12-26-18(23)16-7-6-10-21(16)19(24)27-20(2,3)4/h8-9,11,16H,6-7,10,12H2,1-5H3/t16-/m0/s1.
What are the key properties of 2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 7569403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).