2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide

C27H42N2O5 — CID 142120233

IUPAC2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)CC1(C)CCC1OCCO1
InChIInChI=1S/C27H42N2O5/c1-4-6-12-28(13-7-5-2)25(30)19-29-18-22(21-8-9-23-24(16-21)34-20-33-23)17-27(29,3)11-10-26-31-14-15-32-26/h8-9,16,22,26H,4-7,10-15,17-20H2,1-3H3/t22-,27?/m1/s1
InChIKeyFMAFWQVIZYDOIS-XVPAFAEQSA-N
MW474.64 g/mol
LogP4.55
Rot. Bonds12

About 2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide

2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide (PubChem CID 142120233) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide.

Molecular Properties

Compound Name2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
PubChem CID142120233
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)CC1(C)CCC1OCCO1
InChIInChI=1S/C27H42N2O5/c1-4-6-12-28(13-7-5-2)25(30)19-29-18-22(21-8-9-23-24(16-21)34-20-33-23)17-27(29,3)11-10-26-31-14-15-32-26/h8-9,16,22,26H,4-7,10-15,17-20H2,1-3H3/t22-,27?/m1/s1
InChIKeyFMAFWQVIZYDOIS-XVPAFAEQSA-N
XLogP4.55
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142120366
2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 57304896
2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide
CID 142121958
2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide
CID 142122150
4-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22323014
(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
(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,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102023889
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54217040
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 100918605
ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142120457

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide?
The IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide (CID 142120233) is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide.
What is the SMILES notation for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide?
The canonical SMILES for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)CC1(C)CCC1OCCO1.
What is the InChIKey of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide?
The InChIKey is FMAFWQVIZYDOIS-XVPAFAEQSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-4-6-12-28(13-7-5-2)25(30)19-29-18-22(21-8-9-23-24(16-21)34-20-33-23)17-27(29,3)11-10-26-31-14-15-32-26/h8-9,16,22,26H,4-7,10-15,17-20H2,1-3H3/t22-,27?/m1/s1.
What are the key properties of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide?
2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide has a molecular weight of 474.64 g/mol, XLogP of 4.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide is sourced from PubChem (CID 142120233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).