methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate

C14H19NO4 — CID 83981204

IUPACmethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C14H19NO4/c1-17-12-5-4-11(8-13(12)18-2)15-7-6-10(9-15)14(16)19-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyREPGODLCGCFRNR-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.70
Rot. Bonds4

About methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate

methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 83981204) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID83981204
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C14H19NO4/c1-17-12-5-4-11(8-13(12)18-2)15-7-6-10(9-15)14(16)19-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyREPGODLCGCFRNR-UHFFFAOYSA-N
XLogP1.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.70
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

ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
4-amino-1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 150618822
methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
CID 117028370
methyl (3R)-1-(2-fluoro-4-pyridinyl)pyrrolidine-3-carboxylate
CID 129497903
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981210
4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
CID 83981248
methyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 117028088
methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
CID 107278010

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate (CID 83981204) is methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is REPGODLCGCFRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-17-12-5-4-11(8-13(12)18-2)15-7-6-10(9-15)14(16)19-3/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 83981204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).