(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride

C21H32ClNO3 — CID 138396684

IUPAC(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
SMILESCCCCN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cl
InChIInChI=1S/C21H31NO3.ClH/c1-2-3-14-22-15-13-19(16-22)25-20(23)21(24,18-11-7-8-12-18)17-9-5-4-6-10-17;/h4-6,9-10,18-19,24H,2-3,7-8,11-16H2,1H3;1H
InChIKeyNJJMKEDPPMDESA-UHFFFAOYSA-N
MW381.94 g/mol
LogP3.90
Rot. Bonds7

About (1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride

(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride (PubChem CID 138396684) has the molecular formula C21H32ClNO3 and a molecular weight of 381.94 g/mol. Its IUPAC name is (1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
PubChem CID138396684
Molecular FormulaC21H32ClNO3
Molecular Weight381.94 g/mol
Exact Mass381.21
IUPAC Name(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
SMILESCCCCN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cl
InChIInChI=1S/C21H31NO3.ClH/c1-2-3-14-22-15-13-19(16-22)25-20(23)21(24,18-11-7-8-12-18)17-9-5-4-6-10-17;/h4-6,9-10,18-19,24H,2-3,7-8,11-16H2,1H3;1H
InChIKeyNJJMKEDPPMDESA-UHFFFAOYSA-N
XLogP3.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.94
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide
CID 175811913
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[(3S)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;[(3S)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91220644
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357
(1-cyclohexylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396685
[(3R)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 90858717
2-cyclopentyl-N-[(1R,5S)-3-heptyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-hydroxy-2-phenylacetamide
CID 10476022
N-(3-butyl-3-azabicyclo[3.1.0]hexan-6-yl)-2-cyclohexyl-2-hydroxy-2-phenylacetamide
CID 10067773
(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrobromide
CID 25055664
[1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 74433292
acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 25056698
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928

Frequently Asked Questions

What is the IUPAC name of (1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride?
The IUPAC name of (1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride (CID 138396684) is (1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride.
What is the SMILES notation for (1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride?
The canonical SMILES for (1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride is CCCCN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cl.
What is the InChIKey of (1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride?
The InChIKey is NJJMKEDPPMDESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3.ClH/c1-2-3-14-22-15-13-19(16-22)25-20(23)21(24,18-11-7-8-12-18)17-9-5-4-6-10-17;/h4-6,9-10,18-19,24H,2-3,7-8,11-16H2,1H3;1H.
What are the key properties of (1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride?
(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride has a molecular weight of 381.94 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride is sourced from PubChem (CID 138396684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).