1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid

C16H20N2O5S — CID 120512682

IUPAC1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
SMILESCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H20N2O5S/c1-10(2)24-14-6-5-12(18(22)23)8-13(14)15(19)17-7-3-4-11(9-17)16(20)21/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,20,21)
InChIKeyFXGNFVYBQKQTNW-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.03
Rot. Bonds5

About 1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid

1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 120512682) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
PubChem CID120512682
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
SMILESCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H20N2O5S/c1-10(2)24-14-6-5-12(18(22)23)8-13(14)15(19)17-7-3-4-11(9-17)16(20)21/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,20,21)
InChIKeyFXGNFVYBQKQTNW-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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

(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120529403
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
CID 119381599
1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117089
(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119173879
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 42924924
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid (CID 120512682) is 1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid is CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is FXGNFVYBQKQTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-10(2)24-14-6-5-12(18(22)23)8-13(14)15(19)17-7-3-4-11(9-17)16(20)21/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,20,21).
What are the key properties of 1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid?
1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 120512682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).