1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid

C17H22N2O6S — CID 122118629

IUPAC1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(CSCC(=O)N2CC(C)CC(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O6S/c1-11-5-13(17(21)22)8-18(7-11)16(20)10-26-9-12-3-4-15(25-2)14(6-12)19(23)24/h3-4,6,11,13H,5,7-10H2,1-2H3,(H,21,22)
InChIKeyKATWTXPPQVHUDO-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.41
Rot. Bonds7

About 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid

1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118629) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118629
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(CSCC(=O)N2CC(C)CC(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O6S/c1-11-5-13(17(21)22)8-18(7-11)16(20)10-26-9-12-3-4-15(25-2)14(6-12)19(23)24/h3-4,6,11,13H,5,7-10H2,1-2H3,(H,21,22)
InChIKeyKATWTXPPQVHUDO-UHFFFAOYSA-N
XLogP2.41
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
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 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122368
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone
CID 55605371
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119394987
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117139
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55607727
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
5-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119535
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid (CID 122118629) is 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid is COc1ccc(CSCC(=O)N2CC(C)CC(C(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is KATWTXPPQVHUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-11-5-13(17(21)22)8-18(7-11)16(20)10-26-9-12-3-4-15(25-2)14(6-12)19(23)24/h3-4,6,11,13H,5,7-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).