tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate

C18H23F3N2O2 — CID 68772395

IUPACtert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC(CN)=CC[C@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H23F3N2O2/c1-18(2,3)25-17(24)23-16-6-10(9-22)4-5-11(16)12-7-14(20)15(21)8-13(12)19/h4,7-8,11,16H,5-6,9,22H2,1-3H3,(H,23,24)/t11-,16+/m0/s1
InChIKeyOOGSCCIWCITKJI-MEDUHNTESA-N
MW356.39 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 68772395) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate
PubChem CID68772395
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Nametert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC(CN)=CC[C@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H23F3N2O2/c1-18(2,3)25-17(24)23-16-6-10(9-22)4-5-11(16)12-7-14(20)15(21)8-13(12)19/h4,7-8,11,16H,5-6,9,22H2,1-3H3,(H,23,24)/t11-,16+/m0/s1
InChIKeyOOGSCCIWCITKJI-MEDUHNTESA-N
XLogP3.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate (CID 68772395) is tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC(CN)=CC[C@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is OOGSCCIWCITKJI-MEDUHNTESA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-18(2,3)25-17(24)23-16-6-10(9-22)4-5-11(16)12-7-14(20)15(21)8-13(12)19/h4,7-8,11,16H,5-6,9,22H2,1-3H3,(H,23,24)/t11-,16+/m0/s1.
What are the key properties of tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 356.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,6S)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 68772395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).