2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide

C18H23N2O3+ — CID 8795952

IUPAC2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H22N2O3/c1-2-8-19-18(21)13-20-9-3-5-15(20)14-6-7-16-17(12-14)23-11-4-10-22-16/h1,6-7,12,15H,3-5,8-11,13H2,(H,19,21)/p+1/t15-/m1/s1
InChIKeyNBKIMOHKKPKPBA-OAHLLOKOSA-O
MW315.39 g/mol
LogP0.32
Rot. Bonds4

About 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide

2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide (PubChem CID 8795952) has the molecular formula C18H23N2O3+ and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
PubChem CID8795952
Molecular FormulaC18H23N2O3+
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H22N2O3/c1-2-8-19-18(21)13-20-9-3-5-15(20)14-6-7-16-17(12-14)23-11-4-10-22-16/h1,6-7,12,15H,3-5,8-11,13H2,(H,19,21)/p+1/t15-/m1/s1
InChIKeyNBKIMOHKKPKPBA-OAHLLOKOSA-O
XLogP0.32
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9434858
N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9445292
N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434626
N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide
CID 9392478
N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9046801
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9444706
N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9444144
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9434736
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-naphthalen-1-ylacetamide
CID 9444756
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9445434
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 9363005

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide (CID 8795952) is 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is NBKIMOHKKPKPBA-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H22N2O3/c1-2-8-19-18(21)13-20-9-3-5-15(20)14-6-7-16-17(12-14)23-11-4-10-22-16/h1,6-7,12,15H,3-5,8-11,13H2,(H,19,21)/p+1/t15-/m1/s1.
What are the key properties of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide?
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 315.39 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 8795952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).