tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate

C19H22F4N2O4 — CID 163396098

IUPACtert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H22F4N2O4/c1-18(2,3)29-17(27)25-15-13-7-6-12(28-13)14(15)16(26)24-9-4-5-11(20)10(8-9)19(21,22)23/h4-5,8,12-15H,6-7H2,1-3H3,(H,24,26)(H,25,27)/t12-,13+,14+,15-/m0/s1
InChIKeyKPVDJQAJLDFHJP-YJNKXOJESA-N
MW418.39 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 163396098) has the molecular formula C19H22F4N2O4 and a molecular weight of 418.39 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID163396098
Molecular FormulaC19H22F4N2O4
Molecular Weight418.39 g/mol
Exact Mass418.15
IUPAC Nametert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H22F4N2O4/c1-18(2,3)29-17(27)25-15-13-7-6-12(28-13)14(15)16(26)24-9-4-5-11(20)10(8-9)19(21,22)23/h4-5,8,12-15H,6-7H2,1-3H3,(H,24,26)(H,25,27)/t12-,13+,14+,15-/m0/s1
InChIKeyKPVDJQAJLDFHJP-YJNKXOJESA-N
XLogP3.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 163396096
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 177139380
(1R,2R,3S,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557756
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 30148120
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpyrrolidine-2-carboxamide
CID 102779041
tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 24807795
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 163395483
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate
CID 171854498
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate (CID 163396098) is tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is KPVDJQAJLDFHJP-YJNKXOJESA-N. The full InChI is InChI=1S/C19H22F4N2O4/c1-18(2,3)29-17(27)25-15-13-7-6-12(28-13)14(15)16(26)24-9-4-5-11(20)10(8-9)19(21,22)23/h4-5,8,12-15H,6-7H2,1-3H3,(H,24,26)(H,25,27)/t12-,13+,14+,15-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 418.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3S,4S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 163396098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).