[(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid

C13H18N4O5 — CID 141444602

IUPAC[(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2[N+](=O)[O-])C[C@@H](NC(=O)O)[C@]1(C)O
InChIInChI=1S/C13H18N4O5/c1-8-6-16(7-11(13(8,2)20)15-12(18)19)9-3-4-14-5-10(9)17(21)22/h3-5,8,11,15,20H,6-7H2,1-2H3,(H,18,19)/t8-,11+,13+/m0/s1
InChIKeyDVYQOFQVTMMUDQ-RLCGTCKNSA-N
MW310.31 g/mol
LogP0.83
Rot. Bonds3

About [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid

[(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (PubChem CID 141444602) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
PubChem CID141444602
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name[(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2[N+](=O)[O-])C[C@@H](NC(=O)O)[C@]1(C)O
InChIInChI=1S/C13H18N4O5/c1-8-6-16(7-11(13(8,2)20)15-12(18)19)9-3-4-14-5-10(9)17(21)22/h3-5,8,11,15,20H,6-7H2,1-2H3,(H,18,19)/t8-,11+,13+/m0/s1
InChIKeyDVYQOFQVTMMUDQ-RLCGTCKNSA-N
XLogP0.83
TPSA128.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid with MolForge

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Related Compounds

[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 68572610
[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69043143
3-methyl-1-(3-nitro-4-pyridinyl)piperidine-3-carboxylic acid
CID 63136298
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid
CID 70981666
(3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 124734466
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 67500384
1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol
CID 89240878

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (CID 141444602) is [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is C[C@H]1CN(c2ccncc2[N+](=O)[O-])C[C@@H](NC(=O)O)[C@]1(C)O.
What is the InChIKey of [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The InChIKey is DVYQOFQVTMMUDQ-RLCGTCKNSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-8-6-16(7-11(13(8,2)20)15-12(18)19)9-3-4-14-5-10(9)17(21)22/h3-5,8,11,15,20H,6-7H2,1-2H3,(H,18,19)/t8-,11+,13+/m0/s1.
What are the key properties of [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
[(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid has a molecular weight of 310.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 141444602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).