tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate

C18H25FN4O2 — CID 90069324

IUPACtert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@@H](C)Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C18H25FN4O2/c1-6-23(17(24)25-18(3,4)5)13(2)11-22-12-16(20-21-22)14-7-9-15(19)10-8-14/h7-10,12-13H,6,11H2,1-5H3/t13-/m0/s1
InChIKeyZPSNGJIIIUJDQH-ZDUSSCGKSA-N
MW348.42 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate

tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate (PubChem CID 90069324) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate
PubChem CID90069324
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Nametert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@@H](C)Cn1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C18H25FN4O2/c1-6-23(17(24)25-18(3,4)5)13(2)11-22-12-16(20-21-22)14-7-9-15(19)10-8-14/h7-10,12-13H,6,11H2,1-5H3/t13-/m0/s1
InChIKeyZPSNGJIIIUJDQH-ZDUSSCGKSA-N
XLogP3.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate (CID 90069324) is tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate is CCN(C(=O)OC(C)(C)C)[C@@H](C)Cn1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate?
The InChIKey is ZPSNGJIIIUJDQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-6-23(17(24)25-18(3,4)5)13(2)11-22-12-16(20-21-22)14-7-9-15(19)10-8-14/h7-10,12-13H,6,11H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate?
tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate has a molecular weight of 348.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 90069324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).