phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate

C24H29NO6 — CID 88581905

IUPACphenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate
SMILESCOc1c(C2CCCN2)cc(OC(=O)OC(C)(C)C)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C24H29NO6/c1-15-20(22(26)29-16-10-7-6-8-11-16)19(30-23(27)31-24(2,3)4)14-17(21(15)28-5)18-12-9-13-25-18/h6-8,10-11,14,18,25H,9,12-13H2,1-5H3
InChIKeyJHDTZMXOPGHWOK-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.96
Rot. Bonds5

About phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate

phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate (PubChem CID 88581905) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate.

Molecular Properties

Compound Namephenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate
PubChem CID88581905
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namephenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate
SMILESCOc1c(C2CCCN2)cc(OC(=O)OC(C)(C)C)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C24H29NO6/c1-15-20(22(26)29-16-10-7-6-8-11-16)19(30-23(27)31-24(2,3)4)14-17(21(15)28-5)18-12-9-13-25-18/h6-8,10-11,14,18,25H,9,12-13H2,1-5H3
InChIKeyJHDTZMXOPGHWOK-UHFFFAOYSA-N
XLogP4.96
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate?
The IUPAC name of phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate (CID 88581905) is phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate.
What is the SMILES notation for phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate?
The canonical SMILES for phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate is COc1c(C2CCCN2)cc(OC(=O)OC(C)(C)C)c(C(=O)Oc2ccccc2)c1C.
What is the InChIKey of phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate?
The InChIKey is JHDTZMXOPGHWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-15-20(22(26)29-16-10-7-6-8-11-16)19(30-23(27)31-24(2,3)4)14-17(21(15)28-5)18-12-9-13-25-18/h6-8,10-11,14,18,25H,9,12-13H2,1-5H3.
What are the key properties of phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate?
phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate has a molecular weight of 427.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate is sourced from PubChem (CID 88581905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).