1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid

C16H20N2O5S — CID 122117089

IUPAC1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCSc1ccc([N+](=O)[O-])cc1C(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C16H20N2O5S/c1-3-24-14-5-4-12(18(22)23)7-13(14)15(19)17-8-10(2)6-11(9-17)16(20)21/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H,20,21)
InChIKeyHLCPEJZHMGPAMM-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.89
Rot. Bonds5

About 1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid

1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117089) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122117089
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCSc1ccc([N+](=O)[O-])cc1C(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C16H20N2O5S/c1-3-24-14-5-4-12(18(22)23)7-13(14)15(19)17-8-10(2)6-11(9-17)16(20)21/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H,20,21)
InChIKeyHLCPEJZHMGPAMM-UHFFFAOYSA-N
XLogP2.89
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122119411
1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 120512682
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117139
1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119652
(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122112644
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121261
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119239
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide
CID 97330083

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid (CID 122117089) is 1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid is CCSc1ccc([N+](=O)[O-])cc1C(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is HLCPEJZHMGPAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-3-24-14-5-4-12(18(22)23)7-13(14)15(19)17-8-10(2)6-11(9-17)16(20)21/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid?
1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).