4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide

C23H27N4O4+ — CID 7209100

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
SMILESO=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H26N4O4/c28-22-13-18(15-27(22)19-4-2-1-3-5-19)24-23(29)26-10-8-25(9-11-26)14-17-6-7-20-21(12-17)31-16-30-20/h1-7,12,18H,8-11,13-16H2,(H,24,29)/p+1/t18-/m1/s1
InChIKeyDBDHOQINTYUYPZ-GOSISDBHSA-O
MW423.49 g/mol
LogP0.63
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide (PubChem CID 7209100) has the molecular formula C23H27N4O4+ and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
PubChem CID7209100
Molecular FormulaC23H27N4O4+
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
SMILESO=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H26N4O4/c28-22-13-18(15-27(22)19-4-2-1-3-5-19)24-23(29)26-10-8-25(9-11-26)14-17-6-7-20-21(12-17)31-16-30-20/h1-7,12,18H,8-11,13-16H2,(H,24,29)/p+1/t18-/m1/s1
InChIKeyDBDHOQINTYUYPZ-GOSISDBHSA-O
XLogP0.63
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508776
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide
CID 7215989
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
CID 16819946
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508729
1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7209067
4-(furan-2-carbonyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazine-1-carboxamide
CID 7209010
4-(furan-2-carbonyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]piperazine-1-carboxamide
CID 7209011
4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
CID 7513687
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 16810037
1-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]piperidine-1,4-dicarboxamide
CID 7209085

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide (CID 7209100) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide is O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide?
The InChIKey is DBDHOQINTYUYPZ-GOSISDBHSA-O. The full InChI is InChI=1S/C23H26N4O4/c28-22-13-18(15-27(22)19-4-2-1-3-5-19)24-23(29)26-10-8-25(9-11-26)14-17-6-7-20-21(12-17)31-16-30-20/h1-7,12,18H,8-11,13-16H2,(H,24,29)/p+1/t18-/m1/s1.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide is sourced from PubChem (CID 7209100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).