ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate

C22H33NO5 — CID 142645712

IUPACethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
SMILESCCCC(C)(C)C[C@H]1NC[C@H](c2cc(OC)c3c(c2)OCO3)[C@H]1C(=O)OCC
InChIInChI=1S/C22H33NO5/c1-6-8-22(3,4)11-16-19(21(24)26-7-2)15(12-23-16)14-9-17(25-5)20-18(10-14)27-13-28-20/h9-10,15-16,19,23H,6-8,11-13H2,1-5H3/t15-,16-,19-/m1/s1
InChIKeyQRLWGMWKHLYYBM-GPMSIDNRSA-N
MW391.51 g/mol
LogP3.88
Rot. Bonds8

About ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate

ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate (PubChem CID 142645712) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
PubChem CID142645712
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nameethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
SMILESCCCC(C)(C)C[C@H]1NC[C@H](c2cc(OC)c3c(c2)OCO3)[C@H]1C(=O)OCC
InChIInChI=1S/C22H33NO5/c1-6-8-22(3,4)11-16-19(21(24)26-7-2)15(12-23-16)14-9-17(25-5)20-18(10-14)27-13-28-20/h9-10,15-16,19,23H,6-8,11-13H2,1-5H3/t15-,16-,19-/m1/s1
InChIKeyQRLWGMWKHLYYBM-GPMSIDNRSA-N
XLogP3.88
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70081721
(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70082533
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
(2S,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 58848696
tert-butyl (2S,3R,4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-1-carboxylate
CID 10841599
ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142121307
(2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58848980
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58849193
ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 51929900
2-[(2R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-propoxy-N-propylacetamide
CID 142121027
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate
CID 10594744

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate (CID 142645712) is ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate is CCCC(C)(C)C[C@H]1NC[C@H](c2cc(OC)c3c(c2)OCO3)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate?
The InChIKey is QRLWGMWKHLYYBM-GPMSIDNRSA-N. The full InChI is InChI=1S/C22H33NO5/c1-6-8-22(3,4)11-16-19(21(24)26-7-2)15(12-23-16)14-9-17(25-5)20-18(10-14)27-13-28-20/h9-10,15-16,19,23H,6-8,11-13H2,1-5H3/t15-,16-,19-/m1/s1.
What are the key properties of ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate?
ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 142645712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).