[(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid

C13H18N4O4 — CID 170318956

IUPAC[(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESCc1cc(N2C[C@H](C)C[C@H](NC(=O)O)C2)c([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N4O4/c1-8-3-10(15-13(18)19)7-16(6-8)11-4-9(2)14-5-12(11)17(20)21/h4-5,8,10,15H,3,6-7H2,1-2H3,(H,18,19)/t8-,10+/m1/s1
InChIKeyPNKZYJNGGIKTSP-SCZZXKLOSA-N
MW294.31 g/mol
LogP1.78
Rot. Bonds3

About [(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid

[(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (PubChem CID 170318956) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
PubChem CID170318956
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name[(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESCc1cc(N2C[C@H](C)C[C@H](NC(=O)O)C2)c([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N4O4/c1-8-3-10(15-13(18)19)7-16(6-8)11-4-9(2)14-5-12(11)17(20)21/h4-5,8,10,15H,3,6-7H2,1-2H3,(H,18,19)/t8-,10+/m1/s1
InChIKeyPNKZYJNGGIKTSP-SCZZXKLOSA-N
XLogP1.78
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 169262186
[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69043143
[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 68572610
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
CID 104699587
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
CID 122106600
[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid
CID 170347516
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
CID 40560319
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
[(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 141444602
2-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-3-yl]propanamide
CID 133437068
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (CID 170318956) is [(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is Cc1cc(N2C[C@H](C)C[C@H](NC(=O)O)C2)c([N+](=O)[O-])cn1.
What is the InChIKey of [(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The InChIKey is PNKZYJNGGIKTSP-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8-3-10(15-13(18)19)7-16(6-8)11-4-9(2)14-5-12(11)17(20)21/h4-5,8,10,15H,3,6-7H2,1-2H3,(H,18,19)/t8-,10+/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
[(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid has a molecular weight of 294.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 170318956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).