tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate

C17H24FNO2S — CID 21110000

IUPACtert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](CSc2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO2S/c1-17(2,3)21-16(20)19-14-7-4-12(10-14)11-22-15-8-5-13(18)6-9-15/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyNBRFFGXKQQATOY-OCCSQVGLSA-N
MW325.45 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate

tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate (PubChem CID 21110000) has the molecular formula C17H24FNO2S and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate
PubChem CID21110000
Molecular FormulaC17H24FNO2S
Molecular Weight325.45 g/mol
Exact Mass325.15
IUPAC Nametert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](CSc2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO2S/c1-17(2,3)21-16(20)19-14-7-4-12(10-14)11-22-15-8-5-13(18)6-9-15/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyNBRFFGXKQQATOY-OCCSQVGLSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl (2-(3,5-difluorophenyl)-2-(phenylthio)ethyl)carbamate
CID 171661718
tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfonylethyl]cyclohexyl]carbamate
CID 20729719
tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate
CID 20729720
S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 58075905
tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate
CID 58818212
tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate
CID 59125348
Thioacetic acid s-[2(r)-tert-butoxycarbonylamino-3-(2-fluoro-phenyl)-propyl]ester
CID 59841167
S-[(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 59841209
tert-butyl N-[(2R)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate
CID 60110671
Tert-butyl (cis)-4-((3-(trifluoromethyl)phenylthio)methyl)cyclohexylcarbamate
CID 67054713
Tert-butyl trans-3-(3-(trifluoromethyl)phenylthio)cyclobutylcarbamate
CID 67054714
Tert-butyl trans-3-((3-(trifluoromethyl)-phenylthio)methyl)-cyclobutylcarbamate
CID 67054751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate (CID 21110000) is tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CSc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate?
The InChIKey is NBRFFGXKQQATOY-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H24FNO2S/c1-17(2,3)21-16(20)19-14-7-4-12(10-14)11-22-15-8-5-13(18)6-9-15/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3,(H,19,20)/t12-,14+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate has a molecular weight of 325.45 g/mol, XLogP of 4.61, 4 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-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate is sourced from PubChem (CID 21110000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).