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

C12H19F3N2O2 — CID 134438281

IUPACtert-butyl N-[(1S,6S)-6-amino-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
InChIInChI=1S/C12H19F3N2O2/c1-11(2,3)19-10(18)17-9-5-4-7(6-8(9)16)12(13,14)15/h4,8-9H,5-6,16H2,1-3H3,(H,17,18)/t8-,9-/m0/s1
InChIKeyCMWBHTXJSRBKLG-IUCAKERBSA-N
MW280.29 g/mol
LogP2.49
Rot. Bonds1

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

tert-butyl N-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 134438281) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
PubChem CID134438281
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Nametert-butyl N-[(1S,6S)-6-amino-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
InChIInChI=1S/C12H19F3N2O2/c1-11(2,3)19-10(18)17-9-5-4-7(6-8(9)16)12(13,14)15/h4,8-9H,5-6,16H2,1-3H3,(H,17,18)/t8-,9-/m0/s1
InChIKeyCMWBHTXJSRBKLG-IUCAKERBSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.49
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-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (CID 134438281) is tert-butyl N-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,6S)-6-amino-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.
What is the InChIKey of tert-butyl N-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is CMWBHTXJSRBKLG-IUCAKERBSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-11(2,3)19-10(18)17-9-5-4-7(6-8(9)16)12(13,14)15/h4,8-9H,5-6,16H2,1-3H3,(H,17,18)/t8-,9-/m0/s1.
What are the key properties of tert-butyl N-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 280.29 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,6S)-6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 134438281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).