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

C21H29NO4 — CID 10546391

IUPACethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate
SMILESC/C=C/C(C)(C)C[C@@H]1NC[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)OCC
InChIInChI=1S/C21H29NO4/c1-5-9-21(3,4)11-16-19(20(23)24-6-2)15(12-22-16)14-7-8-17-18(10-14)26-13-25-17/h5,7-10,15-16,19,22H,6,11-13H2,1-4H3/b9-5+/t15-,16+,19-/m1/s1
InChIKeyHLZUVXKYGKZCPH-SCKUNDQRSA-N
MW359.47 g/mol
LogP3.64
Rot. Bonds6

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

ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate (PubChem CID 10546391) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate
PubChem CID10546391
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate
SMILESC/C=C/C(C)(C)C[C@@H]1NC[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)OCC
InChIInChI=1S/C21H29NO4/c1-5-9-21(3,4)11-16-19(20(23)24-6-2)15(12-22-16)14-7-8-17-18(10-14)26-13-25-17/h5,7-10,15-16,19,22H,6,11-13H2,1-4H3/b9-5+/t15-,16+,19-/m1/s1
InChIKeyHLZUVXKYGKZCPH-SCKUNDQRSA-N
XLogP3.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate
CID 10594744
(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70082533
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)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
CID 91003862
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
CID 54461376
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70081721
4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 20870454
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate (CID 10546391) is ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate is C/C=C/C(C)(C)C[C@@H]1NC[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate?
The InChIKey is HLZUVXKYGKZCPH-SCKUNDQRSA-N. The full InChI is InChI=1S/C21H29NO4/c1-5-9-21(3,4)11-16-19(20(23)24-6-2)15(12-22-16)14-7-8-17-18(10-14)26-13-25-17/h5,7-10,15-16,19,22H,6,11-13H2,1-4H3/b9-5+/t15-,16+,19-/m1/s1.
What are the key properties of ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate?
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 10546391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).