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

C21H29NO6 — CID 10620472

IUPACethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](CC(C)(C)C2OCCO2)NC[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H29NO6/c1-4-24-19(23)18-14(13-5-6-16-17(9-13)28-12-27-16)11-22-15(18)10-21(2,3)20-25-7-8-26-20/h5-6,9,14-15,18,20,22H,4,7-8,10-12H2,1-3H3/t14-,15+,18-/m1/s1
InChIKeyJGNGXZNCLBHWNP-RVKKMQEKSA-N
MW391.46 g/mol
LogP2.44
Rot. Bonds6

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

ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate (PubChem CID 10620472) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate
PubChem CID10620472
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Nameethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](CC(C)(C)C2OCCO2)NC[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H29NO6/c1-4-24-19(23)18-14(13-5-6-16-17(9-13)28-12-27-16)11-22-15(18)10-21(2,3)20-25-7-8-26-20/h5-6,9,14-15,18,20,22H,4,7-8,10-12H2,1-3H3/t14-,15+,18-/m1/s1
InChIKeyJGNGXZNCLBHWNP-RVKKMQEKSA-N
XLogP2.44
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate
CID 10546391
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate
CID 10594744
ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142121307
ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 142645712
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid
CID 10554273
(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70081721
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate
CID 134123121
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2-ethylsulfanylethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10790031
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067
ethyl (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate (CID 10620472) is ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1[C@H](CC(C)(C)C2OCCO2)NC[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate?
The InChIKey is JGNGXZNCLBHWNP-RVKKMQEKSA-N. The full InChI is InChI=1S/C21H29NO6/c1-4-24-19(23)18-14(13-5-6-16-17(9-13)28-12-27-16)11-22-15(18)10-21(2,3)20-25-7-8-26-20/h5-6,9,14-15,18,20,22H,4,7-8,10-12H2,1-3H3/t14-,15+,18-/m1/s1.
What are the key properties of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate?
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 10620472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).