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

C17H27F3N2O2 — CID 134438322

IUPACtert-butyl N-[(1S,6S)-6-piperidin-1-yl-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]1N1CCCCC1
InChIInChI=1S/C17H27F3N2O2/c1-16(2,3)24-15(23)21-13-8-7-12(17(18,19)20)11-14(13)22-9-5-4-6-10-22/h7,13-14H,4-6,8-11H2,1-3H3,(H,21,23)/t13-,14-/m0/s1
InChIKeyKCXQQQHAYUUUEM-KBPBESRZSA-N
MW348.41 g/mol
LogP4.02
Rot. Bonds2

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

tert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 134438322) has the molecular formula C17H27F3N2O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
PubChem CID134438322
Molecular FormulaC17H27F3N2O2
Molecular Weight348.41 g/mol
Exact Mass348.20
IUPAC Nametert-butyl N-[(1S,6S)-6-piperidin-1-yl-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]1N1CCCCC1
InChIInChI=1S/C17H27F3N2O2/c1-16(2,3)24-15(23)21-13-8-7-12(17(18,19)20)11-14(13)22-9-5-4-6-10-22/h7,13-14H,4-6,8-11H2,1-3H3,(H,21,23)/t13-,14-/m0/s1
InChIKeyKCXQQQHAYUUUEM-KBPBESRZSA-N
XLogP4.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.02
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-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (CID 134438322) is tert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,6S)-6-piperidin-1-yl-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]1N1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is KCXQQQHAYUUUEM-KBPBESRZSA-N. The full InChI is InChI=1S/C17H27F3N2O2/c1-16(2,3)24-15(23)21-13-8-7-12(17(18,19)20)11-14(13)22-9-5-4-6-10-22/h7,13-14H,4-6,8-11H2,1-3H3,(H,21,23)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 348.41 g/mol, XLogP of 4.02, 2 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-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 134438322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).