tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate

C22H32FNO3S — CID 71140751

IUPACtert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCSc1ccc(COC[C@@H]2C[C@@H]2C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C22H32FNO3S/c1-22(2,3)27-21(25)24-9-7-15(8-10-24)19-11-17(19)14-26-13-16-5-6-18(28-4)12-20(16)23/h5-6,12,15,17,19H,7-11,13-14H2,1-4H3/t17-,19+/m0/s1
InChIKeyANZIGNWXKKUGLT-PKOBYXMFSA-N
MW409.57 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate

tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 71140751) has the molecular formula C22H32FNO3S and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID71140751
Molecular FormulaC22H32FNO3S
Molecular Weight409.57 g/mol
Exact Mass409.21
IUPAC Nametert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCSc1ccc(COC[C@@H]2C[C@@H]2C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C22H32FNO3S/c1-22(2,3)27-21(25)24-9-7-15(8-10-24)19-11-17(19)14-26-13-16-5-6-18(28-4)12-20(16)23/h5-6,12,15,17,19H,7-11,13-14H2,1-4H3/t17-,19+/m0/s1
InChIKeyANZIGNWXKKUGLT-PKOBYXMFSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate (CID 71140751) is tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate is CSc1ccc(COC[C@@H]2C[C@@H]2C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is ANZIGNWXKKUGLT-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H32FNO3S/c1-22(2,3)27-21(25)24-9-7-15(8-10-24)19-11-17(19)14-26-13-16-5-6-18(28-4)12-20(16)23/h5-6,12,15,17,19H,7-11,13-14H2,1-4H3/t17-,19+/m0/s1.
What are the key properties of tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 409.57 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 71140751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).