benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

C26H32FNO3 — CID 86760284

IUPACbenzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(CN2C[C@H](CO)[C@@H](c3cccc(F)c3)C2)CCCCC1
InChIInChI=1S/C26H32FNO3/c27-23-11-7-10-21(14-23)24-16-28(15-22(24)17-29)19-26(12-5-2-6-13-26)25(30)31-18-20-8-3-1-4-9-20/h1,3-4,7-11,14,22,24,29H,2,5-6,12-13,15-19H2/t22-,24-/m1/s1
InChIKeyWVSCZDGMNVKRIH-ISKFKSNPSA-N
MW425.54 g/mol
LogP4.53
Rot. Bonds7

About benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 86760284) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
PubChem CID86760284
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Namebenzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(CN2C[C@H](CO)[C@@H](c3cccc(F)c3)C2)CCCCC1
InChIInChI=1S/C26H32FNO3/c27-23-11-7-10-21(14-23)24-16-28(15-22(24)17-29)19-26(12-5-2-6-13-26)25(30)31-18-20-8-3-1-4-9-20/h1,3-4,7-11,14,22,24,29H,2,5-6,12-13,15-19H2/t22-,24-/m1/s1
InChIKeyWVSCZDGMNVKRIH-ISKFKSNPSA-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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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (CID 86760284) is benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is O=C(OCc1ccccc1)C1(CN2C[C@H](CO)[C@@H](c3cccc(F)c3)C2)CCCCC1.
What is the InChIKey of benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is WVSCZDGMNVKRIH-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H32FNO3/c27-23-11-7-10-21(14-23)24-16-28(15-22(24)17-29)19-26(12-5-2-6-13-26)25(30)31-18-20-8-3-1-4-9-20/h1,3-4,7-11,14,22,24,29H,2,5-6,12-13,15-19H2/t22-,24-/m1/s1.
What are the key properties of benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate 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 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 86760284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).