ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

C22H31N3O5 — CID 9346399

IUPACethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C22H31N3O5/c1-2-28-22(27)24-11-9-23(10-12-24)16-21(26)25-8-3-5-18(25)17-6-7-19-20(15-17)30-14-4-13-29-19/h6-7,15,18H,2-5,8-14,16H2,1H3/t18-/m0/s1
InChIKeyKNRKQNAEQVLXCW-SFHVURJKSA-N
MW417.51 g/mol
LogP2.29
Rot. Bonds4

About ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 9346399) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID9346399
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nameethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C22H31N3O5/c1-2-28-22(27)24-11-9-23(10-12-24)16-21(26)25-8-3-5-18(25)17-6-7-19-20(15-17)30-14-4-13-29-19/h6-7,15,18H,2-5,8-14,16H2,1H3/t18-/m0/s1
InChIKeyKNRKQNAEQVLXCW-SFHVURJKSA-N
XLogP2.29
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 41138074
4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17418289
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 25356663
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 41105628
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9455946
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41143542
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 40794712
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589847
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 9346399) is ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is KNRKQNAEQVLXCW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-2-28-22(27)24-11-9-23(10-12-24)16-21(26)25-8-3-5-18(25)17-6-7-19-20(15-17)30-14-4-13-29-19/h6-7,15,18H,2-5,8-14,16H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 9346399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).