[1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid

C19H34FN3O3Si — CID 174055721

IUPAC[1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid
SMILESCC(C)(C)n1nc([C@@H]2C[C@H](F)[C@H](O[Si](C)(C)C(C)(C)C)C2)cc1NC(=O)O
InChIInChI=1S/C19H34FN3O3Si/c1-18(2,3)23-16(21-17(24)25)11-14(22-23)12-9-13(20)15(10-12)26-27(7,8)19(4,5)6/h11-13,15,21H,9-10H2,1-8H3,(H,24,25)/t12-,13+,15-/m1/s1
InChIKeyUPHBFQUEBFGISI-VNHYZAJKSA-N
MW399.58 g/mol
LogP5.33
Rot. Bonds4

About [1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid

[1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid (PubChem CID 174055721) has the molecular formula C19H34FN3O3Si and a molecular weight of 399.58 g/mol. Its IUPAC name is [1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid
PubChem CID174055721
Molecular FormulaC19H34FN3O3Si
Molecular Weight399.58 g/mol
Exact Mass399.24
IUPAC Name[1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid
SMILESCC(C)(C)n1nc([C@@H]2C[C@H](F)[C@H](O[Si](C)(C)C(C)(C)C)C2)cc1NC(=O)O
InChIInChI=1S/C19H34FN3O3Si/c1-18(2,3)23-16(21-17(24)25)11-14(22-23)12-9-13(20)15(10-12)26-27(7,8)19(4,5)6/h11-13,15,21H,9-10H2,1-8H3,(H,24,25)/t12-,13+,15-/m1/s1
InChIKeyUPHBFQUEBFGISI-VNHYZAJKSA-N
XLogP5.33
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid?
The IUPAC name of [1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid (CID 174055721) is [1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid.
What is the SMILES notation for [1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid?
The canonical SMILES for [1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid is CC(C)(C)n1nc([C@@H]2C[C@H](F)[C@H](O[Si](C)(C)C(C)(C)C)C2)cc1NC(=O)O.
What is the InChIKey of [1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid?
The InChIKey is UPHBFQUEBFGISI-VNHYZAJKSA-N. The full InChI is InChI=1S/C19H34FN3O3Si/c1-18(2,3)23-16(21-17(24)25)11-14(22-23)12-9-13(20)15(10-12)26-27(7,8)19(4,5)6/h11-13,15,21H,9-10H2,1-8H3,(H,24,25)/t12-,13+,15-/m1/s1.
What are the key properties of [1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid?
[1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid has a molecular weight of 399.58 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-yl]carbamic acid is sourced from PubChem (CID 174055721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).