2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate

C26H31NO5 — CID 44764652

IUPAC2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)CC2Cc3ccccc3C2)cc1OC
InChIInChI=1S/C26H31NO5/c1-30-23-10-9-18(16-24(23)31-2)11-13-32-26(29)22-8-5-12-27(22)25(28)17-19-14-20-6-3-4-7-21(20)15-19/h3-4,6-7,9-10,16,19,22H,5,8,11-15,17H2,1-2H3/t22-/m0/s1
InChIKeyRCDJGXLWPMZYBL-QFIPXVFZSA-N
MW437.54 g/mol
LogP3.59
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate

2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 44764652) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID44764652
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)CC2Cc3ccccc3C2)cc1OC
InChIInChI=1S/C26H31NO5/c1-30-23-10-9-18(16-24(23)31-2)11-13-32-26(29)22-8-5-12-27(22)25(28)17-19-14-20-6-3-4-7-21(20)15-19/h3-4,6-7,9-10,16,19,22H,5,8,11-15,17H2,1-2H3/t22-/m0/s1
InChIKeyRCDJGXLWPMZYBL-QFIPXVFZSA-N
XLogP3.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 44765335
2-(3,4-dimethoxyphenyl)ethyl 1-(2-ethoxybenzoyl)piperidine-2-carboxylate
CID 44765789
ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 57027545
2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate
CID 44765016
2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate
CID 44764644
1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819971
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone
CID 124687445
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21258245
2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate
CID 44765523
methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 15124130
2-(3-methoxyphenyl)ethyl 1-benzoylpiperidine-2-carboxylate
CID 166373036

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate (CID 44764652) is 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate is COc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)CC2Cc3ccccc3C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is RCDJGXLWPMZYBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31NO5/c1-30-23-10-9-18(16-24(23)31-2)11-13-32-26(29)22-8-5-12-27(22)25(28)17-19-14-20-6-3-4-7-21(20)15-19/h3-4,6-7,9-10,16,19,22H,5,8,11-15,17H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate?
2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 44764652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).