(2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid

C15H19N3O5 — CID 100618454

IUPAC(2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESCc1ccc(NC(=O)N2CC[C@@H](C)C[C@H]2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-9-5-6-17(13(7-9)14(19)20)15(21)16-11-4-3-10(2)12(8-11)18(22)23/h3-4,8-9,13H,5-7H2,1-2H3,(H,16,21)(H,19,20)/t9-,13+/m1/s1
InChIKeyPPITVMRUTRQGLN-RNCFNFMXSA-N
MW321.33 g/mol
LogP2.62
Rot. Bonds3

About (2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid

(2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid (PubChem CID 100618454) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
PubChem CID100618454
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESCc1ccc(NC(=O)N2CC[C@@H](C)C[C@H]2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-9-5-6-17(13(7-9)14(19)20)15(21)16-11-4-3-10(2)12(8-11)18(22)23/h3-4,8-9,13H,5-7H2,1-2H3,(H,16,21)(H,19,20)/t9-,13+/m1/s1
InChIKeyPPITVMRUTRQGLN-RNCFNFMXSA-N
XLogP2.62
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122101780
1-[(3,5-dichlorophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425149
1-[(3-fluoro-5-methylphenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425698
(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114257751
1-[(2-chloro-6-methylphenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425691
4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide
CID 95151678
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734
1-[(3-bromo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63334627
1-[(3-chloro-4-methylphenyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742320
1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 107628481
(2R)-1-[(3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 29286120
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid (CID 100618454) is (2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid is Cc1ccc(NC(=O)N2CC[C@@H](C)C[C@H]2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid?
The InChIKey is PPITVMRUTRQGLN-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-9-5-6-17(13(7-9)14(19)20)15(21)16-11-4-3-10(2)12(8-11)18(22)23/h3-4,8-9,13H,5-7H2,1-2H3,(H,16,21)(H,19,20)/t9-,13+/m1/s1.
What are the key properties of (2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid?
(2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 100618454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).