[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium

C17H25N2O3+ — CID 8875773

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[N+](C)(C)C1CCCC1
InChIInChI=1S/C17H24N2O3/c1-12(19(2,3)14-6-4-5-7-14)17(20)18-13-8-9-15-16(10-13)22-11-21-15/h8-10,12,14H,4-7,11H2,1-3H3/p+1/t12-/m0/s1
InChIKeyYDPKFDQUQCFOBQ-LBPRGKRZSA-O
MW305.40 g/mol
LogP2.76
Rot. Bonds4

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium (PubChem CID 8875773) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium
PubChem CID8875773
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[N+](C)(C)C1CCCC1
InChIInChI=1S/C17H24N2O3/c1-12(19(2,3)14-6-4-5-7-14)17(20)18-13-8-9-15-16(10-13)22-11-21-15/h8-10,12,14H,4-7,11H2,1-3H3/p+1/t12-/m0/s1
InChIKeyYDPKFDQUQCFOBQ-LBPRGKRZSA-O
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875771
cyclopentyl-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875769
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 11939355
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
3-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1-methylurea
CID 51301770
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
(2S)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide;hydrochloride
CID 119668954
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium (CID 8875773) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium is C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[N+](C)(C)C1CCCC1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium?
The InChIKey is YDPKFDQUQCFOBQ-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-12(19(2,3)14-6-4-5-7-14)17(20)18-13-8-9-15-16(10-13)22-11-21-15/h8-10,12,14H,4-7,11H2,1-3H3/p+1/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium has a molecular weight of 305.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium is sourced from PubChem (CID 8875773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).