tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate

C22H28F3NO3 — CID 134947523

IUPACtert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate
SMILESC=C[C@@H]1CC[C@H](/C=C\CNC(=O)OC(C)(C)C)[C@H]1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H28F3NO3/c1-5-15-8-9-16(7-6-14-26-20(27)29-21(2,3)4)19(15)28-18-12-10-17(11-13-18)22(23,24)25/h5-7,10-13,15-16,19H,1,8-9,14H2,2-4H3,(H,26,27)/b7-6-/t15-,16+,19+/m1/s1
InChIKeyPAGUFTGFQXJEIJ-QSFYIHPISA-N
MW411.46 g/mol
LogP5.75
Rot. Bonds6

About tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate

tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate (PubChem CID 134947523) has the molecular formula C22H28F3NO3 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate
PubChem CID134947523
Molecular FormulaC22H28F3NO3
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Nametert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate
SMILESC=C[C@@H]1CC[C@H](/C=C\CNC(=O)OC(C)(C)C)[C@H]1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H28F3NO3/c1-5-15-8-9-16(7-6-14-26-20(27)29-21(2,3)4)19(15)28-18-12-10-17(11-13-18)22(23,24)25/h5-7,10-13,15-16,19H,1,8-9,14H2,2-4H3,(H,26,27)/b7-6-/t15-,16+,19+/m1/s1
InChIKeyPAGUFTGFQXJEIJ-QSFYIHPISA-N
XLogP5.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate (CID 134947523) is tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate is C=C[C@@H]1CC[C@H](/C=C\CNC(=O)OC(C)(C)C)[C@H]1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate?
The InChIKey is PAGUFTGFQXJEIJ-QSFYIHPISA-N. The full InChI is InChI=1S/C22H28F3NO3/c1-5-15-8-9-16(7-6-14-26-20(27)29-21(2,3)4)19(15)28-18-12-10-17(11-13-18)22(23,24)25/h5-7,10-13,15-16,19H,1,8-9,14H2,2-4H3,(H,26,27)/b7-6-/t15-,16+,19+/m1/s1.
What are the key properties of tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate?
tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-[(1R,2S,3S)-3-ethenyl-2-[4-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enyl]carbamate is sourced from PubChem (CID 134947523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).