(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate

C15H20N2O6S — CID 94434618

IUPAC(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)OCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H20N2O6S/c1-2-24(21,22)16-8-4-6-13(10-16)15(18)23-11-12-5-3-7-14(9-12)17(19)20/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3/t13-/m1/s1
InChIKeyNKVBZLJDULPRCH-CYBMUJFWSA-N
MW356.40 g/mol
LogP1.70
Rot. Bonds6

About (3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate

(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate (PubChem CID 94434618) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is (3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate
PubChem CID94434618
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)OCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H20N2O6S/c1-2-24(21,22)16-8-4-6-13(10-16)15(18)23-11-12-5-3-7-14(9-12)17(19)20/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3/t13-/m1/s1
InChIKeyNKVBZLJDULPRCH-CYBMUJFWSA-N
XLogP1.70
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
(3-methoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46545357
(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55414190
(3-nitrophenyl)methyl 1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylate
CID 55642251
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 125145391

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate (CID 94434618) is (3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate is CCS(=O)(=O)N1CCC[C@@H](C(=O)OCc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of (3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate?
The InChIKey is NKVBZLJDULPRCH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-2-24(21,22)16-8-4-6-13(10-16)15(18)23-11-12-5-3-7-14(9-12)17(19)20/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3/t13-/m1/s1.
What are the key properties of (3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate?
(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 94434618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).