(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate

C15H21NO5 — CID 140666594

IUPAC(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate
SMILESCOc1cc(COC(=O)C2CCCN2)cc(OC)c1OC
InChIInChI=1S/C15H21NO5/c1-18-12-7-10(8-13(19-2)14(12)20-3)9-21-15(17)11-5-4-6-16-11/h7-8,11,16H,4-6,9H2,1-3H3
InChIKeyHOTBRYJCIPYURJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.51
Rot. Bonds6

About (3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate

(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate (PubChem CID 140666594) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate
PubChem CID140666594
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate
SMILESCOc1cc(COC(=O)C2CCCN2)cc(OC)c1OC
InChIInChI=1S/C15H21NO5/c1-18-12-7-10(8-13(19-2)14(12)20-3)9-21-15(17)11-5-4-6-16-11/h7-8,11,16H,4-6,9H2,1-3H3
InChIKeyHOTBRYJCIPYURJ-UHFFFAOYSA-N
XLogP1.51
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate
CID 139386516
[2-(3,4,5-trimethoxyphenyl)acetyl] piperidine-2-carboxylate
CID 23224708
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
(2S)-N-(3,4,5-trimethoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 119671461
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
(3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate
CID 162771701
(4-methoxy-2,5-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82049099
2-[[2,3-dimethoxy-5-(methoxymethyl)phenyl]methyl]piperidine
CID 117448266
(2-methoxy-4-prop-2-enylphenyl) (2S)-pyrrolidine-2-carboxylate
CID 142526411
2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117386331
(2-methylphenyl)methyl pyrrolidine-2-carboxylate
CID 82114190

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate (CID 140666594) is (3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate is COc1cc(COC(=O)C2CCCN2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate?
The InChIKey is HOTBRYJCIPYURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-18-12-7-10(8-13(19-2)14(12)20-3)9-21-15(17)11-5-4-6-16-11/h7-8,11,16H,4-6,9H2,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate?
(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 140666594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).