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

C15H25F3N2O2 — CID 134429796

IUPACtert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
SMILESCCCN[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25F3N2O2/c1-5-8-19-12-9-10(15(16,17)18)6-7-11(12)20-13(21)22-14(2,3)4/h6,11-12,19H,5,7-9H2,1-4H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyFKQQINQCPDAQTG-RYUDHWBXSA-N
MW322.37 g/mol
LogP3.53
Rot. Bonds4

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

tert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 134429796) has the molecular formula C15H25F3N2O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
PubChem CID134429796
Molecular FormulaC15H25F3N2O2
Molecular Weight322.37 g/mol
Exact Mass322.19
IUPAC Nametert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
SMILESCCCN[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25F3N2O2/c1-5-8-19-12-9-10(15(16,17)18)6-7-11(12)20-13(21)22-14(2,3)4/h6,11-12,19H,5,7-9H2,1-4H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyFKQQINQCPDAQTG-RYUDHWBXSA-N
XLogP3.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.53
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-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (CID 134429796) is tert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is CCCN[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is FKQQINQCPDAQTG-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H25F3N2O2/c1-5-8-19-12-9-10(15(16,17)18)6-7-11(12)20-13(21)22-14(2,3)4/h6,11-12,19H,5,7-9H2,1-4H3,(H,20,21)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,6S)-6-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 322.37 g/mol, XLogP of 3.53, 4 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-(propylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 134429796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).