ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide

C22H32BrNO5 — CID 175811913

IUPACethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide
SMILESBr.CCOC(=O)CCN1CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C22H31NO5.BrH/c1-2-27-20(24)13-15-23-14-12-19(16-23)28-21(25)22(26,18-10-6-7-11-18)17-8-4-3-5-9-17;/h3-5,8-9,18-19,26H,2,6-7,10-16H2,1H3;1H/t19?,22-;/m0./s1
InChIKeyLRCMFBDPMLAZLG-AWGHRKLTSA-N
MW470.40 g/mol
LogP3.21
Rot. Bonds8

About ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide

ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide (PubChem CID 175811913) has the molecular formula C22H32BrNO5 and a molecular weight of 470.40 g/mol. Its IUPAC name is ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide.

Molecular Properties

Compound Nameethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide
PubChem CID175811913
Molecular FormulaC22H32BrNO5
Molecular Weight470.40 g/mol
Exact Mass469.15
IUPAC Nameethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide
SMILESBr.CCOC(=O)CCN1CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C22H31NO5.BrH/c1-2-27-20(24)13-15-23-14-12-19(16-23)28-21(25)22(26,18-10-6-7-11-18)17-8-4-3-5-9-17;/h3-5,8-9,18-19,26H,2,6-7,10-16H2,1H3;1H/t19?,22-;/m0./s1
InChIKeyLRCMFBDPMLAZLG-AWGHRKLTSA-N
XLogP3.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide with MolForge

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Related Compounds

(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396684
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357
[(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
(1-cyclohexylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396685
(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrobromide
CID 25055664
[(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
[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
[(3R)-1-ethylpyrrolidin-3-yl] (2R)-2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate
CID 97355671
[(3S)-1-ethylpyrrolidin-3-yl] (2S)-2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate
CID 129374493
[(3R)-1-(2-hydroxyethyl)piperidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10665893

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide?
The IUPAC name of ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide (CID 175811913) is ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide.
What is the SMILES notation for ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide?
The canonical SMILES for ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide is Br.CCOC(=O)CCN1CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide?
The InChIKey is LRCMFBDPMLAZLG-AWGHRKLTSA-N. The full InChI is InChI=1S/C22H31NO5.BrH/c1-2-27-20(24)13-15-23-14-12-19(16-23)28-21(25)22(26,18-10-6-7-11-18)17-8-4-3-5-9-17;/h3-5,8-9,18-19,26H,2,6-7,10-16H2,1H3;1H/t19?,22-;/m0./s1.
What are the key properties of ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide?
ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide has a molecular weight of 470.40 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide is sourced from PubChem (CID 175811913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).