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

C18H30N4O5Si — CID 68563141

IUPAC[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid
SMILESC[C@H]1CNC[C@@H](N(C(=O)O)c2ccncc2[N+](=O)[O-])[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30N4O5Si/c1-12-9-20-11-15(16(12)27-28(5,6)18(2,3)4)21(17(23)24)13-7-8-19-10-14(13)22(25)26/h7-8,10,12,15-16,20H,9,11H2,1-6H3,(H,23,24)/t12-,15+,16+/m0/s1
InChIKeyUWLINQYBNZUODQ-APHBMKBZSA-N
MW410.55 g/mol
LogP3.47
Rot. Bonds5

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

[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid (PubChem CID 68563141) has the molecular formula C18H30N4O5Si and a molecular weight of 410.55 g/mol. Its IUPAC name is [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid.

Molecular Properties

Compound Name[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid
PubChem CID68563141
Molecular FormulaC18H30N4O5Si
Molecular Weight410.55 g/mol
Exact Mass410.20
IUPAC Name[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid
SMILESC[C@H]1CNC[C@@H](N(C(=O)O)c2ccncc2[N+](=O)[O-])[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30N4O5Si/c1-12-9-20-11-15(16(12)27-28(5,6)18(2,3)4)21(17(23)24)13-7-8-19-10-14(13)22(25)26/h7-8,10,12,15-16,20H,9,11H2,1-6H3,(H,23,24)/t12-,15+,16+/m0/s1
InChIKeyUWLINQYBNZUODQ-APHBMKBZSA-N
XLogP3.47
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.47
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid?
The IUPAC name of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid (CID 68563141) is [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid.
What is the SMILES notation for [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid?
The canonical SMILES for [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid is C[C@H]1CNC[C@@H](N(C(=O)O)c2ccncc2[N+](=O)[O-])[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid?
The InChIKey is UWLINQYBNZUODQ-APHBMKBZSA-N. The full InChI is InChI=1S/C18H30N4O5Si/c1-12-9-20-11-15(16(12)27-28(5,6)18(2,3)4)21(17(23)24)13-7-8-19-10-14(13)22(25)26/h7-8,10,12,15-16,20H,9,11H2,1-6H3,(H,23,24)/t12-,15+,16+/m0/s1.
What are the key properties of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid?
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid has a molecular weight of 410.55 g/mol, XLogP of 3.47, 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-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid is sourced from PubChem (CID 68563141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).