[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

C17H22N2O7S — CID 42103275

IUPAC[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC1CCN(C(=O)[C@H](C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H22N2O7S/c1-11-6-8-18(9-7-11)16(20)12(2)26-17(21)13-4-5-15(27(3,24)25)14(10-13)19(22)23/h4-5,10-12H,6-9H2,1-3H3/t12-/m0/s1
InChIKeyFEWIZARYAYSELW-LBPRGKRZSA-N
MW398.44 g/mol
LogP1.80
Rot. Bonds5

About [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 42103275) has the molecular formula C17H22N2O7S and a molecular weight of 398.44 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID42103275
Molecular FormulaC17H22N2O7S
Molecular Weight398.44 g/mol
Exact Mass398.11
IUPAC Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC1CCN(C(=O)[C@H](C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H22N2O7S/c1-11-6-8-18(9-7-11)16(20)12(2)26-17(21)13-4-5-15(27(3,24)25)14(10-13)19(22)23/h4-5,10-12H,6-9H2,1-3H3/t12-/m0/s1
InChIKeyFEWIZARYAYSELW-LBPRGKRZSA-N
XLogP1.80
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.80
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'}

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Related Compounds

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273553
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378553
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 55523853
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2661853
[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 43031763
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620337
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7638365
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18079015
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate
CID 18080334
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765022

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 42103275) is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is CC1CCN(C(=O)[C@H](C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is FEWIZARYAYSELW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O7S/c1-11-6-8-18(9-7-11)16(20)12(2)26-17(21)13-4-5-15(27(3,24)25)14(10-13)19(22)23/h4-5,10-12H,6-9H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 398.44 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 42103275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).