ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate

C21H31N3O6 — CID 8792260

IUPACethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)CC(=O)N1CCC[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C21H31N3O6/c1-5-23(13-19(25)22-21(27)30-6-2)14-20(26)24-11-7-8-17(24)16-12-15(28-3)9-10-18(16)29-4/h9-10,12,17H,5-8,11,13-14H2,1-4H3,(H,22,25,27)/t17-/m0/s1
InChIKeyPFDAJAXVDKEKGQ-KRWDZBQOSA-N
MW421.49 g/mol
LogP1.96
Rot. Bonds9

About ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate

ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate (PubChem CID 8792260) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate
PubChem CID8792260
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Nameethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)CC(=O)N1CCC[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C21H31N3O6/c1-5-23(13-19(25)22-21(27)30-6-2)14-20(26)24-11-7-8-17(24)16-12-15(28-3)9-10-18(16)29-4/h9-10,12,17H,5-8,11,13-14H2,1-4H3,(H,22,25,27)/t17-/m0/s1
InChIKeyPFDAJAXVDKEKGQ-KRWDZBQOSA-N
XLogP1.96
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate with MolForge

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Related Compounds

ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate
CID 56550662
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-N-propan-2-ylanilino)ethanone
CID 56549394
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
ethyl N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 55683726
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 46525350
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone
CID 60505327
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
CID 78822271
ethyl 4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 26521926
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46969857
ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8792335
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate (CID 8792260) is ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate is CCOC(=O)NC(=O)CN(CC)CC(=O)N1CCC[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate?
The InChIKey is PFDAJAXVDKEKGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-5-23(13-19(25)22-21(27)30-6-2)14-20(26)24-11-7-8-17(24)16-12-15(28-3)9-10-18(16)29-4/h9-10,12,17H,5-8,11,13-14H2,1-4H3,(H,22,25,27)/t17-/m0/s1.
What are the key properties of ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate?
ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate has a molecular weight of 421.49 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate is sourced from PubChem (CID 8792260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).