N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide

C20H28N3O4+ — CID 9444144

IUPACN-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)NC(=O)NC1CCCC1
InChIInChI=1S/C20H27N3O4/c24-19(22-20(25)21-15-4-1-2-5-15)13-23-9-3-6-16(23)14-7-8-17-18(12-14)27-11-10-26-17/h7-8,12,15-16H,1-6,9-11,13H2,(H2,21,22,24,25)/p+1/t16-/m1/s1
InChIKeyOCXTUSCOKPRFEZ-MRXNPFEDSA-O
MW374.46 g/mol
LogP0.95
Rot. Bonds4

About N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide

N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 9444144) has the molecular formula C20H28N3O4+ and a molecular weight of 374.46 g/mol. Its IUPAC name is N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID9444144
Molecular FormulaC20H28N3O4+
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC NameN-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)NC(=O)NC1CCCC1
InChIInChI=1S/C20H27N3O4/c24-19(22-20(25)21-15-4-1-2-5-15)13-23-9-3-6-16(23)14-7-8-17-18(12-14)27-11-10-26-17/h7-8,12,15-16H,1-6,9-11,13H2,(H2,21,22,24,25)/p+1/t16-/m1/s1
InChIKeyOCXTUSCOKPRFEZ-MRXNPFEDSA-O
XLogP0.95
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9445292
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
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
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9444706
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-naphthalen-1-ylacetamide
CID 9444756
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 9363005
N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444099
N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434626
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-nitrophenyl)acetamide
CID 9445338
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8726662
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9445434
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 9444144) is N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)NC(=O)NC1CCCC1.
What is the InChIKey of N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is OCXTUSCOKPRFEZ-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H27N3O4/c24-19(22-20(25)21-15-4-1-2-5-15)13-23-9-3-6-16(23)14-7-8-17-18(12-14)27-11-10-26-17/h7-8,12,15-16H,1-6,9-11,13H2,(H2,21,22,24,25)/p+1/t16-/m1/s1.
What are the key properties of N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide?
N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 374.46 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9444144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).