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

C18H30N4O5Si — CID 90280957

IUPAC[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate
SMILESC[C@H]1CNC[C@](OC(N)=O)(c2ccncc2[N+](=O)[O-])[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30N4O5Si/c1-12-9-21-11-18(26-16(19)23,13-7-8-20-10-14(13)22(24)25)15(12)27-28(5,6)17(2,3)4/h7-8,10,12,15,21H,9,11H2,1-6H3,(H2,19,23)/t12-,15+,18-/m0/s1
InChIKeyAPONCRJEGRAOSU-PNPHSEOMSA-N
MW410.55 g/mol
LogP2.91
Rot. Bonds5

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

[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate (PubChem CID 90280957) 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-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate
PubChem CID90280957
Molecular FormulaC18H30N4O5Si
Molecular Weight410.55 g/mol
Exact Mass410.20
IUPAC Name[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate
SMILESC[C@H]1CNC[C@](OC(N)=O)(c2ccncc2[N+](=O)[O-])[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30N4O5Si/c1-12-9-21-11-18(26-16(19)23,13-7-8-20-10-14(13)22(24)25)15(12)27-28(5,6)17(2,3)4/h7-8,10,12,15,21H,9,11H2,1-6H3,(H2,19,23)/t12-,15+,18-/m0/s1
InChIKeyAPONCRJEGRAOSU-PNPHSEOMSA-N
XLogP2.91
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate 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-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
The IUPAC name of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate (CID 90280957) is [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
The canonical SMILES for [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate is C[C@H]1CNC[C@](OC(N)=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-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
The InChIKey is APONCRJEGRAOSU-PNPHSEOMSA-N. The full InChI is InChI=1S/C18H30N4O5Si/c1-12-9-21-11-18(26-16(19)23,13-7-8-20-10-14(13)22(24)25)15(12)27-28(5,6)17(2,3)4/h7-8,10,12,15,21H,9,11H2,1-6H3,(H2,19,23)/t12-,15+,18-/m0/s1.
What are the key properties of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate has a molecular weight of 410.55 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90280957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).