tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate

C19H28FNO2S — CID 20729720

IUPACtert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](CCSc2cccc(F)c2)C1
InChIInChI=1S/C19H28FNO2S/c1-19(2,3)23-18(22)21-16-8-4-6-14(12-16)10-11-24-17-9-5-7-15(20)13-17/h5,7,9,13-14,16H,4,6,8,10-12H2,1-3H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyPEHSXIFEPNFEFN-HOCLYGCPSA-N
MW353.50 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate

tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate (PubChem CID 20729720) has the molecular formula C19H28FNO2S and a molecular weight of 353.50 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate
PubChem CID20729720
Molecular FormulaC19H28FNO2S
Molecular Weight353.50 g/mol
Exact Mass353.18
IUPAC Nametert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](CCSc2cccc(F)c2)C1
InChIInChI=1S/C19H28FNO2S/c1-19(2,3)23-18(22)21-16-8-4-6-14(12-16)10-11-24-17-9-5-7-15(20)13-17/h5,7,9,13-14,16H,4,6,8,10-12H2,1-3H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyPEHSXIFEPNFEFN-HOCLYGCPSA-N
XLogP5.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate (CID 20729720) is tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](CCSc2cccc(F)c2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate?
The InChIKey is PEHSXIFEPNFEFN-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H28FNO2S/c1-19(2,3)23-18(22)21-16-8-4-6-14(12-16)10-11-24-17-9-5-7-15(20)13-17/h5,7,9,13-14,16H,4,6,8,10-12H2,1-3H3,(H,21,22)/t14-,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate?
tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate has a molecular weight of 353.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate is sourced from PubChem (CID 20729720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).