benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate

C20H22FNO3S — CID 10915764

IUPACbenzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCSc1cc(F)ccc1C1(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H22FNO3S/c1-26-18-13-16(21)7-8-17(18)20(24)9-11-22(12-10-20)19(23)25-14-15-5-3-2-4-6-15/h2-8,13,24H,9-12,14H2,1H3
InChIKeyFKJXMKIBDKYUKB-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.17
Rot. Bonds4

About benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate

benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 10915764) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID10915764
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Namebenzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCSc1cc(F)ccc1C1(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H22FNO3S/c1-26-18-13-16(21)7-8-17(18)20(24)9-11-22(12-10-20)19(23)25-14-15-5-3-2-4-6-15/h2-8,13,24H,9-12,14H2,1H3
InChIKeyFKJXMKIBDKYUKB-UHFFFAOYSA-N
XLogP4.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate (CID 10915764) is benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate is CSc1cc(F)ccc1C1(O)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is FKJXMKIBDKYUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-26-18-13-16(21)7-8-17(18)20(24)9-11-22(12-10-20)19(23)25-14-15-5-3-2-4-6-15/h2-8,13,24H,9-12,14H2,1H3.
What are the key properties of benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate?
benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 10915764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).