[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate

C17H22FNO2 — CID 98158506

IUPAC[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1ccc(F)cc1)C2
InChIInChI=1S/C17H22FNO2/c1-16(2)11-8-9-17(16,3)14(10-11)21-15(20)19-13-6-4-12(18)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)/t11-,14+,17-/m0/s1
InChIKeyCKTLAWUACUNFFS-KHIZAZIESA-N
MW291.37 g/mol
LogP4.59
Rot. Bonds2

About [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate

[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate (PubChem CID 98158506) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate
PubChem CID98158506
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1ccc(F)cc1)C2
InChIInChI=1S/C17H22FNO2/c1-16(2)11-8-9-17(16,3)14(10-11)21-15(20)19-13-6-4-12(18)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)/t11-,14+,17-/m0/s1
InChIKeyCKTLAWUACUNFFS-KHIZAZIESA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate?
The IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate (CID 98158506) is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate?
The canonical SMILES for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1ccc(F)cc1)C2.
What is the InChIKey of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate?
The InChIKey is CKTLAWUACUNFFS-KHIZAZIESA-N. The full InChI is InChI=1S/C17H22FNO2/c1-16(2)11-8-9-17(16,3)14(10-11)21-15(20)19-13-6-4-12(18)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)/t11-,14+,17-/m0/s1.
What are the key properties of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate?
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate has a molecular weight of 291.37 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 98158506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).