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

C19H32N4O5Si — CID 90281080

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

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

[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate (PubChem CID 90281080) 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-3-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate
PubChem CID90281080
Molecular FormulaC19H32N4O5Si
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate
SMILESCc1cncc([N+](=O)[O-])c1[C@@]1(OC(N)=O)CNC[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32N4O5Si/c1-12-8-21-10-14(23(25)26)15(12)19(27-17(20)24)11-22-9-13(2)16(19)28-29(6,7)18(3,4)5/h8,10,13,16,22H,9,11H2,1-7H3,(H2,20,24)/t13-,16+,19-/m0/s1
InChIKeyNNHOLYIIEKYTFC-CRFBAAHOSA-N
XLogP3.22
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.22
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'}

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Related Compounds

[(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
CID 90281009
[(3S,5R)-3-(2-fluoro-3-nitro-4-pyridinyl)-5-methylpiperidin-3-yl] carbamate
CID 124110292
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
CID 173571454
(+/-)N-benzyl-3-(tert-butyldimethylsilyloxy)-2-methyl-6-(3-nitropyridin-4-yl)tetrahydro-2H-pyran-4-amine
CID 66653082
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 70982042
(2R,3S,4R,6R)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-amine
CID 89531898
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate
CID 90280957
[(3R,4R,5S)-3-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl] carbamate
CID 90281019
[(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate
CID 90281054
[(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate
CID 90284572
[(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate
CID 90284600
[(3R,5S)-1-tert-butyl-4-hydroxy-4,5-dimethyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate
CID 117910674

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
The IUPAC name of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate (CID 90281080) is [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-methyl-5-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-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
The canonical SMILES for [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate is Cc1cncc([N+](=O)[O-])c1[C@@]1(OC(N)=O)CNC[C@H](C)[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-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
The InChIKey is NNHOLYIIEKYTFC-CRFBAAHOSA-N. The full InChI is InChI=1S/C19H32N4O5Si/c1-12-8-21-10-14(23(25)26)15(12)19(27-17(20)24)11-22-9-13(2)16(19)28-29(6,7)18(3,4)5/h8,10,13,16,22H,9,11H2,1-7H3,(H2,20,24)/t13-,16+,19-/m0/s1.
What are the key properties of [(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate has a molecular weight of 424.57 g/mol, XLogP of 3.22, 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-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90281080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).