[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

C17H27F3N4O2 — CID 154616768

IUPAC[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(N)n(C(C)(C)C)n2)C1
InChIInChI=1S/C17H27F3N4O2/c1-10(9-17(18,19)20)22-15(25)26-12-6-5-11(7-12)13-8-14(21)24(23-13)16(2,3)4/h8,10-12H,5-7,9,21H2,1-4H3,(H,22,25)/t10?,11-,12+/m0/s1
InChIKeyXAYRBWYSPXWABB-GLXQMMQGSA-N
MW376.42 g/mol
LogP3.92
Rot. Bonds4

About [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 154616768) has the molecular formula C17H27F3N4O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID154616768
Molecular FormulaC17H27F3N4O2
Molecular Weight376.42 g/mol
Exact Mass376.21
IUPAC Name[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(N)n(C(C)(C)C)n2)C1
InChIInChI=1S/C17H27F3N4O2/c1-10(9-17(18,19)20)22-15(25)26-12-6-5-11(7-12)13-8-14(21)24(23-13)16(2,3)4/h8,10-12H,5-7,9,21H2,1-4H3,(H,22,25)/t10?,11-,12+/m0/s1
InChIKeyXAYRBWYSPXWABB-GLXQMMQGSA-N
XLogP3.92
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 154616768) is [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is CC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(N)n(C(C)(C)C)n2)C1.
What is the InChIKey of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is XAYRBWYSPXWABB-GLXQMMQGSA-N. The full InChI is InChI=1S/C17H27F3N4O2/c1-10(9-17(18,19)20)22-15(25)26-12-6-5-11(7-12)13-8-14(21)24(23-13)16(2,3)4/h8,10-12H,5-7,9,21H2,1-4H3,(H,22,25)/t10?,11-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 376.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 154616768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).