(3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid

C14H19NO4 — CID 129462251

IUPAC(3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(OC)cc([C@@H]2C[C@H](C(=O)O)CN2C)c1
InChIInChI=1S/C14H19NO4/c1-15-8-10(14(16)17)6-13(15)9-4-11(18-2)7-12(5-9)19-3/h4-5,7,10,13H,6,8H2,1-3H3,(H,16,17)/t10-,13-/m0/s1
InChIKeyIIPRNIYSDVIXEN-GWCFXTLKSA-N
MW265.31 g/mol
LogP1.78
Rot. Bonds4

About (3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid

(3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 129462251) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID129462251
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(OC)cc([C@@H]2C[C@H](C(=O)O)CN2C)c1
InChIInChI=1S/C14H19NO4/c1-15-8-10(14(16)17)6-13(15)9-4-11(18-2)7-12(5-9)19-3/h4-5,7,10,13H,6,8H2,1-3H3,(H,16,17)/t10-,13-/m0/s1
InChIKeyIIPRNIYSDVIXEN-GWCFXTLKSA-N
XLogP1.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid (CID 129462251) is (3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid is COc1cc(OC)cc([C@@H]2C[C@H](C(=O)O)CN2C)c1.
What is the InChIKey of (3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IIPRNIYSDVIXEN-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15-8-10(14(16)17)6-13(15)9-4-11(18-2)7-12(5-9)19-3/h4-5,7,10,13H,6,8H2,1-3H3,(H,16,17)/t10-,13-/m0/s1.
What are the key properties of (3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
(3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(3,5-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129462251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).