ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate

C20H27NO5 — CID 10594744

IUPACethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](CCC2CCCO2)NC[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H27NO5/c1-2-23-20(22)19-15(13-5-8-17-18(10-13)26-12-25-17)11-21-16(19)7-6-14-4-3-9-24-14/h5,8,10,14-16,19,21H,2-4,6-7,9,11-12H2,1H3/t14?,15-,16+,19-/m1/s1
InChIKeyVLVJZGXPSNDIOG-IHBAFOEMSA-N
MW361.44 g/mol
LogP2.61
Rot. Bonds6

About ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate

ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate (PubChem CID 10594744) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate
PubChem CID10594744
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nameethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](CCC2CCCO2)NC[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H27NO5/c1-2-23-20(22)19-15(13-5-8-17-18(10-13)26-12-25-17)11-21-16(19)7-6-14-4-3-9-24-14/h5,8,10,14-16,19,21H,2-4,6-7,9,11-12H2,1H3/t14?,15-,16+,19-/m1/s1
InChIKeyVLVJZGXPSNDIOG-IHBAFOEMSA-N
XLogP2.61
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate
CID 10620472
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate
CID 10546391
ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142121307
(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 58849128
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
ethyl (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067
ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 142645712
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate
CID 134123121
[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1037136
4-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
CID 54046531

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate (CID 10594744) is ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1[C@H](CCC2CCCO2)NC[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate?
The InChIKey is VLVJZGXPSNDIOG-IHBAFOEMSA-N. The full InChI is InChI=1S/C20H27NO5/c1-2-23-20(22)19-15(13-5-8-17-18(10-13)26-12-25-17)11-21-16(19)7-6-14-4-3-9-24-14/h5,8,10,14-16,19,21H,2-4,6-7,9,11-12H2,1H3/t14?,15-,16+,19-/m1/s1.
What are the key properties of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate?
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 10594744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).