ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate

C22H32N2O5 — CID 47023459

IUPACethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CN1CCCC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H32N2O5/c1-4-29-22(26)18-8-5-6-13-24(18)21(25)15-23-12-7-9-17(23)16-10-11-19(27-2)20(14-16)28-3/h10-11,14,17-18H,4-9,12-13,15H2,1-3H3
InChIKeyKURCBZOGMNUATP-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.78
Rot. Bonds7

About ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate

ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate (PubChem CID 47023459) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
PubChem CID47023459
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nameethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CN1CCCC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H32N2O5/c1-4-29-22(26)18-8-5-6-13-24(18)21(25)15-23-12-7-9-17(23)16-10-11-19(27-2)20(14-16)28-3/h10-11,14,17-18H,4-9,12-13,15H2,1-3H3
InChIKeyKURCBZOGMNUATP-UHFFFAOYSA-N
XLogP2.78
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-1-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
CID 124822735
ethyl (2R)-1-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
CID 124822736
ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
CID 129419871
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
1-(2-chloroprop-2-enyl)-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 134001152
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134001135
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
N-benzyl-2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 51728109
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-2-carboxylate
CID 75925786

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate (CID 47023459) is ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)CN1CCCC1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate?
The InChIKey is KURCBZOGMNUATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-4-29-22(26)18-8-5-6-13-24(18)21(25)15-23-12-7-9-17(23)16-10-11-19(27-2)20(14-16)28-3/h10-11,14,17-18H,4-9,12-13,15H2,1-3H3.
What are the key properties of ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate?
ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 47023459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).