benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate

C26H32FNO3 — CID 21341279

IUPACbenzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate
SMILESO=C(OCc1ccccc1)C(C1CCCCC1)N1CC(CO)C(c2cccc(F)c2)C1
InChIInChI=1S/C26H32FNO3/c27-23-13-7-12-21(14-23)24-16-28(15-22(24)17-29)25(20-10-5-2-6-11-20)26(30)31-18-19-8-3-1-4-9-19/h1,3-4,7-9,12-14,20,22,24-25,29H,2,5-6,10-11,15-18H2
InChIKeyHQQPOIMXMVEUFT-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.53
Rot. Bonds7

About benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate

benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate (PubChem CID 21341279) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate
PubChem CID21341279
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Namebenzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate
SMILESO=C(OCc1ccccc1)C(C1CCCCC1)N1CC(CO)C(c2cccc(F)c2)C1
InChIInChI=1S/C26H32FNO3/c27-23-13-7-12-21(14-23)24-16-28(15-22(24)17-29)25(20-10-5-2-6-11-20)26(30)31-18-19-8-3-1-4-9-19/h1,3-4,7-9,12-14,20,22,24-25,29H,2,5-6,10-11,15-18H2
InChIKeyHQQPOIMXMVEUFT-UHFFFAOYSA-N
XLogP4.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-cyclopropyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(3-(4-fluorophenyl)-3-hydroxypropyl)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid
CID 44273996
Cyclohexyl-{(S)-3-[4-hydroxy-4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid benzyl ester
CID 501044
Cyclohexyl-{3-[4-hydroxy-4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid benzyl ester
CID 501048
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317
(2R)-3-cyclopropyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid
CID 44565721
(2S,4S)-4-(benzyloxy)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 89677468
(2S,4R)-4-(2-(benzyloxy)ethyl)-1-(2,2-diphenylacetyl)-pyrrolidine-2-carboxylic acid
CID 89677689
(2S,4R)-4-(benzyloxy)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 89677779
(2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 117788414
1-(2-Hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 3055186
1-(3-Hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 3055187
(4-Fluorophenyl)methyl 2-(4-hydroxypiperidin-1-yl)-2-phenylacetate
CID 53541580

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate?
The IUPAC name of benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate (CID 21341279) is benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate?
The canonical SMILES for benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate is O=C(OCc1ccccc1)C(C1CCCCC1)N1CC(CO)C(c2cccc(F)c2)C1.
What is the InChIKey of benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate?
The InChIKey is HQQPOIMXMVEUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO3/c27-23-13-7-12-21(14-23)24-16-28(15-22(24)17-29)25(20-10-5-2-6-11-20)26(30)31-18-19-8-3-1-4-9-19/h1,3-4,7-9,12-14,20,22,24-25,29H,2,5-6,10-11,15-18H2.
What are the key properties of benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate?
benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate has a molecular weight of 425.54 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 21341279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).