benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid

C25H39N3O4Si — CID 175968133

IUPACbenzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid
SMILESCC(C)(C)n1nc([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CO2)cc1N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H39N3O4Si/c1-24(2,3)28-22(27(23(29)30)16-18-12-10-9-11-13-18)15-20(26-28)21-14-19(17-31-21)32-33(7,8)25(4,5)6/h9-13,15,19,21H,14,16-17H2,1-8H3,(H,29,30)/t19-,21-/m1/s1
InChIKeyXEZBKICEBLLBBW-TZIWHRDSSA-N
MW473.69 g/mol
LogP6.17
Rot. Bonds6

About benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid

benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid (PubChem CID 175968133) has the molecular formula C25H39N3O4Si and a molecular weight of 473.69 g/mol. Its IUPAC name is benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid
PubChem CID175968133
Molecular FormulaC25H39N3O4Si
Molecular Weight473.69 g/mol
Exact Mass473.27
IUPAC Namebenzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid
SMILESCC(C)(C)n1nc([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CO2)cc1N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H39N3O4Si/c1-24(2,3)28-22(27(23(29)30)16-18-12-10-9-11-13-18)15-20(26-28)21-14-19(17-31-21)32-33(7,8)25(4,5)6/h9-13,15,19,21H,14,16-17H2,1-8H3,(H,29,30)/t19-,21-/m1/s1
InChIKeyXEZBKICEBLLBBW-TZIWHRDSSA-N
XLogP6.17
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid?
The IUPAC name of benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid (CID 175968133) is benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid.
What is the SMILES notation for benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid?
The canonical SMILES for benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid is CC(C)(C)n1nc([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CO2)cc1N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid?
The InChIKey is XEZBKICEBLLBBW-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H39N3O4Si/c1-24(2,3)28-22(27(23(29)30)16-18-12-10-9-11-13-18)15-20(26-28)21-14-19(17-31-21)32-33(7,8)25(4,5)6/h9-13,15,19,21H,14,16-17H2,1-8H3,(H,29,30)/t19-,21-/m1/s1.
What are the key properties of benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid?
benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid has a molecular weight of 473.69 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid is sourced from PubChem (CID 175968133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).