2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide

C28H43N3O4 — CID 142122150

IUPAC2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)CC[C@@H]1CCN1CCCC1=O
InChIInChI=1S/C28H43N3O4/c1-3-5-14-29(15-6-4-2)28(33)20-31-19-23(22-10-12-25-26(18-22)35-21-34-25)9-11-24(31)13-17-30-16-7-8-27(30)32/h10,12,18,23-24H,3-9,11,13-17,19-21H2,1-2H3/t23-,24-/m1/s1
InChIKeyDTIKWUQKOIVBSY-DNQXCXABSA-N
MW485.67 g/mol
LogP4.40
Rot. Bonds12

About 2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide

2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide (PubChem CID 142122150) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide.

Molecular Properties

Compound Name2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide
PubChem CID142122150
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Name2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)CC[C@@H]1CCN1CCCC1=O
InChIInChI=1S/C28H43N3O4/c1-3-5-14-29(15-6-4-2)28(33)20-31-19-23(22-10-12-25-26(18-22)35-21-34-25)9-11-24(31)13-17-30-16-7-8-27(30)32/h10,12,18,23-24H,3-9,11,13-17,19-21H2,1-2H3/t23-,24-/m1/s1
InChIKeyDTIKWUQKOIVBSY-DNQXCXABSA-N
XLogP4.40
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
CID 58848115
2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142120366
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-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 57304896
(2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54311917
(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
CID 54558993
(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 58847949
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 58848727
(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 58848718
(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
CID 71107365
(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 58848723
1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 20830594

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide?
The IUPAC name of 2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide (CID 142122150) is 2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide.
What is the SMILES notation for 2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide?
The canonical SMILES for 2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)CC[C@@H]1CCN1CCCC1=O.
What is the InChIKey of 2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide?
The InChIKey is DTIKWUQKOIVBSY-DNQXCXABSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-3-5-14-29(15-6-4-2)28(33)20-31-19-23(22-10-12-25-26(18-22)35-21-34-25)9-11-24(31)13-17-30-16-7-8-27(30)32/h10,12,18,23-24H,3-9,11,13-17,19-21H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of 2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide?
2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide has a molecular weight of 485.67 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide is sourced from PubChem (CID 142122150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).