methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate

C16H23NO4 — CID 168515148

IUPACmethyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate
SMILESCCOc1cc(C(=O)OC)c(N2CCCC2)cc1OCC
InChIInChI=1S/C16H23NO4/c1-4-20-14-10-12(16(18)19-3)13(11-15(14)21-5-2)17-8-6-7-9-17/h10-11H,4-9H2,1-3H3
InChIKeyPIIXRDWBBQKYDN-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.87
Rot. Bonds6

About methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate

methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate (PubChem CID 168515148) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate
PubChem CID168515148
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate
SMILESCCOc1cc(C(=O)OC)c(N2CCCC2)cc1OCC
InChIInChI=1S/C16H23NO4/c1-4-20-14-10-12(16(18)19-3)13(11-15(14)21-5-2)17-8-6-7-9-17/h10-11H,4-9H2,1-3H3
InChIKeyPIIXRDWBBQKYDN-UHFFFAOYSA-N
XLogP2.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate
CID 168513275
5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 168515788
methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate
CID 168512470
methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate
CID 118695826
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
CID 118695822
3-ethoxy-4-methoxy-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 30493384
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine
CID 144754383
methyl 5-[(2,5-diethoxy-4-morpholin-4-ylphenyl)sulfamoyl]-2-hydroxybenzoate
CID 55879787
methyl 2-butoxy-5-piperidin-1-ylbenzoate
CID 70668646
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
1-(2,5-dimethoxy-4-piperidin-1-ylphenyl)-2-(methylamino)ethanone
CID 117472207

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate (CID 168515148) is methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate is CCOc1cc(C(=O)OC)c(N2CCCC2)cc1OCC.
What is the InChIKey of methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate?
The InChIKey is PIIXRDWBBQKYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-20-14-10-12(16(18)19-3)13(11-15(14)21-5-2)17-8-6-7-9-17/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate?
methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate has a molecular weight of 293.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 168515148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).