(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide

C21H32BrNO2 — CID 57400421

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide
SMILESC[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1.[Br-]
InChIInChI=1S/C21H32NO2.BrH/c1-21(18-11-7-8-12-18,17-9-5-4-6-10-17)20(23)24-19-13-15-22(2,3)16-14-19;/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3;1H/q+1;/p-1/t21-;/m1./s1
InChIKeyBSGBCJXYGLKSES-ZMBIFBSDSA-M
MW410.40 g/mol
LogP0.92
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide

(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide (PubChem CID 57400421) has the molecular formula C21H32BrNO2 and a molecular weight of 410.40 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide
PubChem CID57400421
Molecular FormulaC21H32BrNO2
Molecular Weight410.40 g/mol
Exact Mass409.16
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide
SMILESC[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1.[Br-]
InChIInChI=1S/C21H32NO2.BrH/c1-21(18-11-7-8-12-18,17-9-5-4-6-10-17)20(23)24-19-13-15-22(2,3)16-14-19;/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3;1H/q+1;/p-1/t21-;/m1./s1
InChIKeyBSGBCJXYGLKSES-ZMBIFBSDSA-M
XLogP0.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Meperidine
CID 4058
Npc209773
CID 174174
Ipratropium
CID 657309
Atrovent Hfa
CID 3746
Meperidine Hydrochloride
CID 5750
((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Aerovent
CID 6604365
Ipratropium bromide
CID 16738693
Piperidolate
CID 4839
(endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide
CID 657308
1-Hyoscyamine
CID 64692

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide (CID 57400421) is (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide is C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1.[Br-].
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide?
The InChIKey is BSGBCJXYGLKSES-ZMBIFBSDSA-M. The full InChI is InChI=1S/C21H32NO2.BrH/c1-21(18-11-7-8-12-18,17-9-5-4-6-10-17)20(23)24-19-13-15-22(2,3)16-14-19;/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3;1H/q+1;/p-1/t21-;/m1./s1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide?
(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide has a molecular weight of 410.40 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide is sourced from PubChem (CID 57400421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).