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

C22H32N2O5 — CID 129419871

IUPACethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)CN1CCC[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C22H32N2O5/c1-4-29-22(26)19-8-5-6-13-24(19)21(25)15-23-12-7-9-18(23)17-11-10-16(27-2)14-20(17)28-3/h10-11,14,18-19H,4-9,12-13,15H2,1-3H3/t18-,19-/m0/s1
InChIKeyIEFMMMTVJJTVNL-OALUTQOASA-N
MW404.51 g/mol
LogP2.78
Rot. Bonds7

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

ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate (PubChem CID 129419871) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
PubChem CID129419871
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nameethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)CN1CCC[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C22H32N2O5/c1-4-29-22(26)19-8-5-6-13-24(19)21(25)15-23-12-7-9-18(23)17-11-10-16(27-2)14-20(17)28-3/h10-11,14,18-19H,4-9,12-13,15H2,1-3H3/t18-,19-/m0/s1
InChIKeyIEFMMMTVJJTVNL-OALUTQOASA-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 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
CID 47023459
ethyl 4-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 46613529
ethyl 1-[2-[3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030524
ethyl 4-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 42920226
2-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857011
2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857019
ethyl 2-(N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]anilino)acetate
CID 41376222
ethyl N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 55683726
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 98701473
ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632308

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate (CID 129419871) is ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)CN1CCC[C@H]1c1ccc(OC)cc1OC.
What is the InChIKey of ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate?
The InChIKey is IEFMMMTVJJTVNL-OALUTQOASA-N. The full InChI is InChI=1S/C22H32N2O5/c1-4-29-22(26)19-8-5-6-13-24(19)21(25)15-23-12-7-9-18(23)17-11-10-16(27-2)14-20(17)28-3/h10-11,14,18-19H,4-9,12-13,15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-[(2S)-2-(2,4-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 (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 129419871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).