1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C16H21N3O6 — CID 122122368

IUPAC1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(CNC(=O)N2CC(C)CC(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O6/c1-10-5-12(15(20)21)9-18(8-10)16(22)17-7-11-3-4-14(25-2)13(6-11)19(23)24/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyKYIWLHISCQHRSS-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.86
Rot. Bonds5

About 1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122122368) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122122368
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(CNC(=O)N2CC(C)CC(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O6/c1-10-5-12(15(20)21)9-18(8-10)16(22)17-7-11-3-4-14(25-2)13(6-11)19(23)24/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyKYIWLHISCQHRSS-UHFFFAOYSA-N
XLogP1.86
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.86
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

1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118629
1-[(2,5-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122072
5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122121950
1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860
1-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122341
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
1-[[3-(ethylcarbamoyl)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122290
5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123831
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122480

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122122368) is 1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is COc1ccc(CNC(=O)N2CC(C)CC(C(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is KYIWLHISCQHRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-10-5-12(15(20)21)9-18(8-10)16(22)17-7-11-3-4-14(25-2)13(6-11)19(23)24/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,17,22)(H,20,21).
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122122368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).