[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid

C19H32N4O5Si — CID 90279704

IUPAC[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESCc1cncc([N+](=O)[O-])c1N1C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)O)C1
InChIInChI=1S/C19H32N4O5Si/c1-12-8-20-9-15(23(26)27)16(12)22-10-13(2)17(14(11-22)21-18(24)25)28-29(6,7)19(3,4)5/h8-9,13-14,17,21H,10-11H2,1-7H3,(H,24,25)/t13-,14+,17+/m0/s1
InChIKeyQWUCZQMBMROHCL-JJRVBVJISA-N
MW424.57 g/mol
LogP3.78
Rot. Bonds5

About [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid

[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (PubChem CID 90279704) has the molecular formula C19H32N4O5Si and a molecular weight of 424.57 g/mol. Its IUPAC name is [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
PubChem CID90279704
Molecular FormulaC19H32N4O5Si
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESCc1cncc([N+](=O)[O-])c1N1C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)O)C1
InChIInChI=1S/C19H32N4O5Si/c1-12-8-20-9-15(23(26)27)16(12)22-10-13(2)17(14(11-22)21-18(24)25)28-29(6,7)19(3,4)5/h8-9,13-14,17,21H,10-11H2,1-7H3,(H,24,25)/t13-,14+,17+/m0/s1
InChIKeyQWUCZQMBMROHCL-JJRVBVJISA-N
XLogP3.78
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (CID 90279704) is [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is Cc1cncc([N+](=O)[O-])c1N1C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)O)C1.
What is the InChIKey of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The InChIKey is QWUCZQMBMROHCL-JJRVBVJISA-N. The full InChI is InChI=1S/C19H32N4O5Si/c1-12-8-20-9-15(23(26)27)16(12)22-10-13(2)17(14(11-22)21-18(24)25)28-29(6,7)19(3,4)5/h8-9,13-14,17,21H,10-11H2,1-7H3,(H,24,25)/t13-,14+,17+/m0/s1.
What are the key properties of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid has a molecular weight of 424.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 90279704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).