tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate

C18H24FNO3 — CID 176886479

IUPACtert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2=CCC(CO)CC2)cc1F
InChIInChI=1S/C18H24FNO3/c1-18(2,3)23-17(22)20-16-9-8-14(10-15(16)19)13-6-4-12(11-21)5-7-13/h6,8-10,12,21H,4-5,7,11H2,1-3H3,(H,20,22)
InChIKeySHOFKQVMZHEOQH-UHFFFAOYSA-N
MW321.39 g/mol
LogP4.35
Rot. Bonds3

About tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate

tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate (PubChem CID 176886479) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate
PubChem CID176886479
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Nametert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2=CCC(CO)CC2)cc1F
InChIInChI=1S/C18H24FNO3/c1-18(2,3)23-17(22)20-16-9-8-14(10-15(16)19)13-6-4-12(11-21)5-7-13/h6,8-10,12,21H,4-5,7,11H2,1-3H3,(H,20,22)
InChIKeySHOFKQVMZHEOQH-UHFFFAOYSA-N
XLogP4.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-fluoro-4-[5'-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]phenyl]carbamate
CID 150705416
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
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tert-butyl N-[2-fluoro-4-(4-methylcyclohexyl)phenyl]carbamate
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[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
CID 174589000
tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate
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tert-butyl N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]carbamate
CID 19434972
tert-butyl N-[4-(3-acetamidoprop-1-enyl)-2-fluorophenyl]carbamate
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tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate
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tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate
CID 71300079
tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate
CID 168537909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate (CID 176886479) is tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C2=CCC(CO)CC2)cc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate?
The InChIKey is SHOFKQVMZHEOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-18(2,3)23-17(22)20-16-9-8-14(10-15(16)19)13-6-4-12(11-21)5-7-13/h6,8-10,12,21H,4-5,7,11H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate?
tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate has a molecular weight of 321.39 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-[4-(hydroxymethyl)cyclohexen-1-yl]phenyl]carbamate is sourced from PubChem (CID 176886479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).