(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid

C13H16N2O4 — CID 26597625

IUPAC(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
SMILESCc1cc(N2CCC[C@@H](C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9-7-11(4-5-12(9)15(18)19)14-6-2-3-10(8-14)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyUCQCRJZDSWSGEA-SNVBAGLBSA-N
MW264.28 g/mol
LogP2.20
Rot. Bonds3

About (3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid

(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid (PubChem CID 26597625) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
PubChem CID26597625
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
SMILESCc1cc(N2CCC[C@@H](C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9-7-11(4-5-12(9)15(18)19)14-6-2-3-10(8-14)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyUCQCRJZDSWSGEA-SNVBAGLBSA-N
XLogP2.20
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 115555361
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097901
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid (CID 26597625) is (3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid is Cc1cc(N2CCC[C@@H](C(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid?
The InChIKey is UCQCRJZDSWSGEA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-7-11(4-5-12(9)15(18)19)14-6-2-3-10(8-14)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid?
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 26597625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).