[1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate

C26H38NO3+ — CID 7033971

IUPAC[1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[N+]1(CC#C[C@@](O)(c2ccccc2)C2CCCC2)CCCCC1
InChIInChI=1S/C26H38NO3/c1-25(2,3)24(28)30-21-27(18-10-5-11-19-27)20-12-17-26(29,23-15-8-9-16-23)22-13-6-4-7-14-22/h4,6-7,13-14,23,29H,5,8-11,15-16,18-21H2,1-3H3/q+1/t26-/m1/s1
InChIKeyRDBUUBZGNPEXNZ-AREMUKBSSA-N
MW412.59 g/mol
LogP4.62
Rot. Bonds5

About [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate

[1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 7033971) has the molecular formula C26H38NO3+ and a molecular weight of 412.59 g/mol. Its IUPAC name is [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID7033971
Molecular FormulaC26H38NO3+
Molecular Weight412.59 g/mol
Exact Mass412.28
IUPAC Name[1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[N+]1(CC#C[C@@](O)(c2ccccc2)C2CCCC2)CCCCC1
InChIInChI=1S/C26H38NO3/c1-25(2,3)24(28)30-21-27(18-10-5-11-19-27)20-12-17-26(29,23-15-8-9-16-23)22-13-6-4-7-14-22/h4,6-7,13-14,23,29H,5,8-11,15-16,18-21H2,1-3H3/q+1/t26-/m1/s1
InChIKeyRDBUUBZGNPEXNZ-AREMUKBSSA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

1-cyclopentyl-1-phenylpent-2-yn-1-ol
CID 59644486
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
1-cyclopentyl-4-(2-methylpropylamino)-1-phenylbut-2-yn-1-ol
CID 21148178
1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 24837075
(4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium
CID 3305805
4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
CID 2915878
2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 87077411
(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 134856178
(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
CID 7332936
(1R)-1-cyclopentyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 750153
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-2-yn-1-ol
CID 2835413

Frequently Asked Questions

What is the IUPAC name of [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate (CID 7033971) is [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[N+]1(CC#C[C@@](O)(c2ccccc2)C2CCCC2)CCCCC1.
What is the InChIKey of [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RDBUUBZGNPEXNZ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H38NO3/c1-25(2,3)24(28)30-21-27(18-10-5-11-19-27)20-12-17-26(29,23-15-8-9-16-23)22-13-6-4-7-14-22/h4,6-7,13-14,23,29H,5,8-11,15-16,18-21H2,1-3H3/q+1/t26-/m1/s1.
What are the key properties of [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate?
[1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 412.59 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 7033971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).