tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate

C21H32FNO5S — CID 67130435

IUPACtert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cc(F)cc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C21H32FNO5S/c1-21(2,3)28-20(25)23-10-9-19(24)16-11-17(22)13-18(12-16)29(26,27)14-15-7-5-4-6-8-15/h11-13,15,19,24H,4-10,14H2,1-3H3,(H,23,25)
InChIKeyMEGPNVIWVYLLGY-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate

tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate (PubChem CID 67130435) has the molecular formula C21H32FNO5S and a molecular weight of 429.55 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate
PubChem CID67130435
Molecular FormulaC21H32FNO5S
Molecular Weight429.55 g/mol
Exact Mass429.20
IUPAC Nametert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cc(F)cc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C21H32FNO5S/c1-21(2,3)28-20(25)23-10-9-19(24)16-11-17(22)13-18(12-16)29(26,27)14-15-7-5-4-6-8-15/h11-13,15,19,24H,4-10,14H2,1-3H3,(H,23,25)
InChIKeyMEGPNVIWVYLLGY-UHFFFAOYSA-N
XLogP4.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate
CID 67134951
tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 86641455
tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 91141111
tert-butyl N-[(3S)-3-cyclohexyl-3-hydroxypropyl]carbamate
CID 129387440
tert-butyl N-[4-(3-fluoro-5-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884760
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674
[3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid
CID 67296417
tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate
CID 175606416
tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate
CID 131733435
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564
tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate
CID 66629363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate (CID 67130435) is tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCCC(O)c1cc(F)cc(S(=O)(=O)CC2CCCCC2)c1.
What is the InChIKey of tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate?
The InChIKey is MEGPNVIWVYLLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO5S/c1-21(2,3)28-20(25)23-10-9-19(24)16-11-17(22)13-18(12-16)29(26,27)14-15-7-5-4-6-8-15/h11-13,15,19,24H,4-10,14H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate has a molecular weight of 429.55 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 67130435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).