tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate

C13H17F3N2O3 — CID 134438057

IUPACtert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=C(C(F)(F)F)C[C@@H]1N=C=O
InChIInChI=1S/C13H17F3N2O3/c1-12(2,3)21-11(20)18-9-5-4-8(13(14,15)16)6-10(9)17-7-19/h4,9-10H,5-6H2,1-3H3,(H,18,20)/t9-,10-/m0/s1
InChIKeyRYWMAZUKYPQUNZ-UWVGGRQHSA-N
MW306.28 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 134438057) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
PubChem CID134438057
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Nametert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=C(C(F)(F)F)C[C@@H]1N=C=O
InChIInChI=1S/C13H17F3N2O3/c1-12(2,3)21-11(20)18-9-5-4-8(13(14,15)16)6-10(9)17-7-19/h4,9-10H,5-6H2,1-3H3,(H,18,20)/t9-,10-/m0/s1
InChIKeyRYWMAZUKYPQUNZ-UWVGGRQHSA-N
XLogP2.87
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (CID 134438057) is tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC=C(C(F)(F)F)C[C@@H]1N=C=O.
What is the InChIKey of tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is RYWMAZUKYPQUNZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-12(2,3)21-11(20)18-9-5-4-8(13(14,15)16)6-10(9)17-7-19/h4,9-10H,5-6H2,1-3H3,(H,18,20)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 306.28 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,6S)-6-isocyanato-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 134438057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).