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

C16H27F3N2O2 — CID 134429799

IUPACtert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
SMILESCCCN(C)[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27F3N2O2/c1-6-9-21(5)13-10-11(16(17,18)19)7-8-12(13)20-14(22)23-15(2,3)4/h7,12-13H,6,8-10H2,1-5H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyCOEDOAXUSDGASD-STQMWFEESA-N
MW336.40 g/mol
LogP3.87
Rot. Bonds4

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

tert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 134429799) has the molecular formula C16H27F3N2O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
PubChem CID134429799
Molecular FormulaC16H27F3N2O2
Molecular Weight336.40 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
SMILESCCCN(C)[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27F3N2O2/c1-6-9-21(5)13-10-11(16(17,18)19)7-8-12(13)20-14(22)23-15(2,3)4/h7,12-13H,6,8-10H2,1-5H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyCOEDOAXUSDGASD-STQMWFEESA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.87
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-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (CID 134429799) is tert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is CCCN(C)[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-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is COEDOAXUSDGASD-STQMWFEESA-N. The full InChI is InChI=1S/C16H27F3N2O2/c1-6-9-21(5)13-10-11(16(17,18)19)7-8-12(13)20-14(22)23-15(2,3)4/h7,12-13H,6,8-10H2,1-5H3,(H,20,22)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 336.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 134429799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).