(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate

C14H18N2O7S — CID 22242766

IUPAC(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCS(=O)(=O)OC1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N2O7S/c1-24(20,21)23-13-6-8-15(9-7-13)14(17)22-10-11-2-4-12(5-3-11)16(18)19/h2-5,13H,6-10H2,1H3
InChIKeyGQHSUORJVPCUKF-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.67
Rot. Bonds5

About (4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate

(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 22242766) has the molecular formula C14H18N2O7S and a molecular weight of 358.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID22242766
Molecular FormulaC14H18N2O7S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Name(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCS(=O)(=O)OC1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N2O7S/c1-24(20,21)23-13-6-8-15(9-7-13)14(17)22-10-11-2-4-12(5-3-11)16(18)19/h2-5,13H,6-10H2,1H3
InChIKeyGQHSUORJVPCUKF-UHFFFAOYSA-N
XLogP1.67
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 139659177
(4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate
CID 139616524
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18638793
(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate
CID 18621035
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl (2S,4R)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 86752003
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639280

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate (CID 22242766) is (4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate is CS(=O)(=O)OC1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is GQHSUORJVPCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7S/c1-24(20,21)23-13-6-8-15(9-7-13)14(17)22-10-11-2-4-12(5-3-11)16(18)19/h2-5,13H,6-10H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate?
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 358.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 22242766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).