2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid

C15H21NO5 — CID 43803535

IUPAC2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
SMILESCOc1cc(OC)c(C(C(=O)O)N2CCCC2)cc1OC
InChIInChI=1S/C15H21NO5/c1-19-11-9-13(21-3)12(20-2)8-10(11)14(15(17)18)16-6-4-5-7-16/h8-9,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyLMZZRUHCJLTRNI-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.93
Rot. Bonds6

About 2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid

2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid (PubChem CID 43803535) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
PubChem CID43803535
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
SMILESCOc1cc(OC)c(C(C(=O)O)N2CCCC2)cc1OC
InChIInChI=1S/C15H21NO5/c1-19-11-9-13(21-3)12(20-2)8-10(11)14(15(17)18)16-6-4-5-7-16/h8-9,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyLMZZRUHCJLTRNI-UHFFFAOYSA-N
XLogP1.93
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
CID 93464327
2-(2-methylpiperazin-1-yl)-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 83979929
2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid
CID 72934013
2-methoxy-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 116769401
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46999052
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
2-(2,5-dimethoxy-4-piperidin-1-ylphenyl)propanoic acid
CID 117473385
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
(2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
CID 97269412
2-(azetidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
CID 46996116
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820
(2S)-2-amino-2-(2,5-dimethoxy-4-piperidin-1-ylphenyl)acetic acid
CID 66513276

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid?
The IUPAC name of 2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid (CID 43803535) is 2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid?
The canonical SMILES for 2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid is COc1cc(OC)c(C(C(=O)O)N2CCCC2)cc1OC.
What is the InChIKey of 2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid?
The InChIKey is LMZZRUHCJLTRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-19-11-9-13(21-3)12(20-2)8-10(11)14(15(17)18)16-6-4-5-7-16/h8-9,14H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid?
2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid has a molecular weight of 295.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid is sourced from PubChem (CID 43803535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).