CID 163279036

C29H41F3N2O3Si- — CID 163279036

IUPAC—
SMILESCC(C)(C)OC(=O)NC1CN(CCCO[Si-](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C29H41F3N2O3Si/c1-27(2,3)37-26(35)33-25-21-34(20-24(25)29(30,31)32)18-13-19-36-38(28(4,5)6,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,24-25H,13,18-21H2,1-6H3,(H,33,35)/q-1
InChIKeyBLXPPIZSADAJQI-UHFFFAOYSA-N
MW550.74 g/mol
LogP5.34
Rot. Bonds8

About CID 163279036

CID 163279036 (PubChem CID 163279036) has the molecular formula C29H41F3N2O3Si- and a molecular weight of 550.74 g/mol.

Molecular Properties

Compound NameCID 163279036
PubChem CID163279036
Molecular FormulaC29H41F3N2O3Si-
Molecular Weight550.74 g/mol
Exact Mass550.28
IUPAC Name—
SMILESCC(C)(C)OC(=O)NC1CN(CCCO[Si-](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C29H41F3N2O3Si/c1-27(2,3)37-26(35)33-25-21-34(20-24(25)29(30,31)32)18-13-19-36-38(28(4,5)6,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,24-25H,13,18-21H2,1-6H3,(H,33,35)/q-1
InChIKeyBLXPPIZSADAJQI-UHFFFAOYSA-N
XLogP5.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-methylbutan-2-yl]carbamate
CID 12111347
tert-butyl N-[(Z)-8-[tert-butyl(diphenyl)silyl]oxy-5-fluorooct-5-en-4-yl]carbamate
CID 178342467
trans-4-amino-1-tert-butoxycarbonyl(2S)-(tert-butyldiphenylsilyloxy)methylpyrrolidine
CID 69332987
tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate
CID 58006786
Tert-butyl 3-(tert-butyldiphenylsilyloxy)-1,1,1-trifluoropropan-2-ylcarbamate
CID 68294202
tert-butyl N-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3,3,3-trifluoropropyl]carbamate
CID 163278252
1-[3-[Tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-amine
CID 163278303
tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate
CID 163278453
tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 163278540
tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate
CID 163278767
tert-butyl 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 171092924
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932

Frequently Asked Questions

What is the IUPAC name of CID 163279036?
The IUPAC name of CID 163279036 (CID 163279036) is not available.
What is the SMILES notation for CID 163279036?
The canonical SMILES for CID 163279036 is CC(C)(C)OC(=O)NC1CN(CCCO[Si-](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1C(F)(F)F.
What is the InChIKey of CID 163279036?
The InChIKey is BLXPPIZSADAJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N2O3Si/c1-27(2,3)37-26(35)33-25-21-34(20-24(25)29(30,31)32)18-13-19-36-38(28(4,5)6,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,24-25H,13,18-21H2,1-6H3,(H,33,35)/q-1.
What are the key properties of CID 163279036?
CID 163279036 has a molecular weight of 550.74 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163279036 is sourced from PubChem (CID 163279036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).