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

C18H30N4O5Si — CID 70982042

IUPAC[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESC[C@H]1CNC[C@](NC(=O)O)(c2ccncc2[N+](=O)[O-])[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30N4O5Si/c1-12-9-20-11-18(21-16(23)24,13-7-8-19-10-14(13)22(25)26)15(12)27-28(5,6)17(2,3)4/h7-8,10,12,15,20-21H,9,11H2,1-6H3,(H,23,24)/t12-,15+,18-/m0/s1
InChIKeyNQDDDHLAOWWHQO-PNPHSEOMSA-N
MW410.55 g/mol
LogP3.08
Rot. Bonds5

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

[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (PubChem CID 70982042) 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]carbamic acid.

Molecular Properties

Compound Name[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
PubChem CID70982042
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]carbamic acid
SMILESC[C@H]1CNC[C@](NC(=O)O)(c2ccncc2[N+](=O)[O-])[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30N4O5Si/c1-12-9-20-11-18(21-16(23)24,13-7-8-19-10-14(13)22(25)26)15(12)27-28(5,6)17(2,3)4/h7-8,10,12,15,20-21H,9,11H2,1-6H3,(H,23,24)/t12-,15+,18-/m0/s1
InChIKeyNQDDDHLAOWWHQO-PNPHSEOMSA-N
XLogP3.08
TPSA126.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
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-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (CID 70982042) is [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-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-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is C[C@H]1CNC[C@](NC(=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-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The InChIKey is NQDDDHLAOWWHQO-PNPHSEOMSA-N. The full InChI is InChI=1S/C18H30N4O5Si/c1-12-9-20-11-18(21-16(23)24,13-7-8-19-10-14(13)22(25)26)15(12)27-28(5,6)17(2,3)4/h7-8,10,12,15,20-21H,9,11H2,1-6H3,(H,23,24)/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]carbamic acid?
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid has a molecular weight of 410.55 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 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-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 70982042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).