tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate

C19H26F3NO2 — CID 145453092

IUPACtert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate
SMILESCc1ccc([C@H]2[C@@H](C(F)(F)F)[C@@H](C)C[C@@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26F3NO2/c1-11-6-8-13(9-7-11)15-14(23-17(24)25-18(3,4)5)10-12(2)16(15)19(20,21)22/h6-9,12,14-16H,10H2,1-5H3,(H,23,24)/t12-,14-,15+,16-/m0/s1
InChIKeyHYYABXUEAXHSRB-HNKHHVNMSA-N
MW357.42 g/mol
LogP5.19
Rot. Bonds2

About tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate

tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate (PubChem CID 145453092) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate
PubChem CID145453092
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Nametert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate
SMILESCc1ccc([C@H]2[C@@H](C(F)(F)F)[C@@H](C)C[C@@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26F3NO2/c1-11-6-8-13(9-7-11)15-14(23-17(24)25-18(3,4)5)10-12(2)16(15)19(20,21)22/h6-9,12,14-16H,10H2,1-5H3,(H,23,24)/t12-,14-,15+,16-/m0/s1
InChIKeyHYYABXUEAXHSRB-HNKHHVNMSA-N
XLogP5.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate
CID 101177234
(s)-t-Butyl 1-(4-(trifluoromethyl)phenyl)but-3-yn-2-ylcarbamate
CID 57950626
Carbamic acid, (2-(4-fluorophenyl)cyclopropyl)-, 1,1-dimethylethyl ester
CID 58615363
tert-Butyl ((1R,2S)-2-phenylcyclopropyl)carbamate
CID 15381986
tert-butyl N-(2-fluoro-2-phenylcyclopropyl)carbamate
CID 72965497
tert-butyl N-[(R)-phenyl-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 101450645
[(R)-1-Benzyl-2,2,2-trifluoroethyl](tert-butoxycarbonyl)amine
CID 101484257
tert-butyl N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 102395372
tert-butyl N-(4,4,4-trifluoro-1-phenylbutan-2-yl)carbamate
CID 132545726
tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 134943170
tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate
CID 134955361
tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 134962958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate (CID 145453092) is tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate is Cc1ccc([C@H]2[C@@H](C(F)(F)F)[C@@H](C)C[C@@H]2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate?
The InChIKey is HYYABXUEAXHSRB-HNKHHVNMSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-11-6-8-13(9-7-11)15-14(23-17(24)25-18(3,4)5)10-12(2)16(15)19(20,21)22/h6-9,12,14-16H,10H2,1-5H3,(H,23,24)/t12-,14-,15+,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate?
tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate has a molecular weight of 357.42 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3S,4S)-4-methyl-2-(4-methylphenyl)-3-(trifluoromethyl)cyclopentyl]carbamate is sourced from PubChem (CID 145453092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).