tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate

C18H26F3NO3 — CID 162583373

IUPACtert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate
SMILESC/C=C/C(C1=CCC(C(F)(F)F)C=C1)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26F3NO3/c1-5-6-14(12-7-9-13(10-8-12)18(19,20)21)15(11-23)22-16(24)25-17(2,3)4/h5-9,13-15,23H,10-11H2,1-4H3,(H,22,24)/b6-5+/t13?,14?,15-/m1/s1
InChIKeyKODLXRRTJCZBHF-NELHYYLHSA-N
MW361.40 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate

tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate (PubChem CID 162583373) has the molecular formula C18H26F3NO3 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate
PubChem CID162583373
Molecular FormulaC18H26F3NO3
Molecular Weight361.40 g/mol
Exact Mass361.19
IUPAC Nametert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate
SMILESC/C=C/C(C1=CCC(C(F)(F)F)C=C1)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26F3NO3/c1-5-6-14(12-7-9-13(10-8-12)18(19,20)21)15(11-23)22-16(24)25-17(2,3)4/h5-9,13-15,23H,10-11H2,1-4H3,(H,22,24)/b6-5+/t13?,14?,15-/m1/s1
InChIKeyKODLXRRTJCZBHF-NELHYYLHSA-N
XLogP4.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.13
H-Bond Donors ≤ 52
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-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate (CID 162583373) is tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate is C/C=C/C(C1=CCC(C(F)(F)F)C=C1)[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate?
The InChIKey is KODLXRRTJCZBHF-NELHYYLHSA-N. The full InChI is InChI=1S/C18H26F3NO3/c1-5-6-14(12-7-9-13(10-8-12)18(19,20)21)15(11-23)22-16(24)25-17(2,3)4/h5-9,13-15,23H,10-11H2,1-4H3,(H,22,24)/b6-5+/t13?,14?,15-/m1/s1.
What are the key properties of tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate has a molecular weight of 361.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-1-hydroxy-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-en-2-yl]carbamate is sourced from PubChem (CID 162583373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).