methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C21H23NO6 — CID 118604667

IUPACmethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c(C(=O)c3ccc(OC(=O)OC(C)(C)C)cc3)ccc21
InChIInChI=1S/C21H23NO6/c1-21(2,3)28-20(25)27-14-7-5-13(6-8-14)18(23)17-10-9-16-15(19(24)26-4)11-12-22(16)17/h5-10,15H,11-12H2,1-4H3
InChIKeyFLJYARBMJMOFMK-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.69
Rot. Bonds4

About methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate

methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 118604667) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID118604667
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namemethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c(C(=O)c3ccc(OC(=O)OC(C)(C)C)cc3)ccc21
InChIInChI=1S/C21H23NO6/c1-21(2,3)28-20(25)27-14-7-5-13(6-8-14)18(23)17-10-9-16-15(19(24)26-4)11-12-22(16)17/h5-10,15H,11-12H2,1-4H3
InChIKeyFLJYARBMJMOFMK-UHFFFAOYSA-N
XLogP3.69
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 23333096
1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 166913095
dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
CID 73054651
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid
CID 72700379
2-amino-2-(hydroxymethyl)propane-1,3-diol;(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 73416230
[5-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 59981455
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487072
tert-butyl (4-fluorophenyl) carbonate
CID 67162624

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 118604667) is methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate is COC(=O)C1CCn2c(C(=O)c3ccc(OC(=O)OC(C)(C)C)cc3)ccc21.
What is the InChIKey of methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is FLJYARBMJMOFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-21(2,3)28-20(25)27-14-7-5-13(6-8-14)18(23)17-10-9-16-15(19(24)26-4)11-12-22(16)17/h5-10,15H,11-12H2,1-4H3.
What are the key properties of methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 118604667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).