benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H23N3O7S — CID 101481458

IUPACbenzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCO[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23N3O7S/c1-15-19(22-32(28,29)18-10-8-17(9-11-18)24(26)27)12-13-20(30-2)23(15)21(25)31-14-16-6-4-3-5-7-16/h3-13,15,19-20,22H,14H2,1-2H3/t15-,19+,20-/m1/s1
InChIKeyQCOVRJLMPGIVEX-UIAACRFSSA-N
MW461.50 g/mol
LogP2.81
Rot. Bonds7

About benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 101481458) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID101481458
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Namebenzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCO[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23N3O7S/c1-15-19(22-32(28,29)18-10-8-17(9-11-18)24(26)27)12-13-20(30-2)23(15)21(25)31-14-16-6-4-3-5-7-16/h3-13,15,19-20,22H,14H2,1-2H3/t15-,19+,20-/m1/s1
InChIKeyQCOVRJLMPGIVEX-UIAACRFSSA-N
XLogP2.81
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R,3S,6R)-3-amino-6-methoxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102343903
benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 101481463
benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
CID 177357731
N-(4-nitrophenyl)sulfonyl-3-phenylmethoxypropanamide
CID 156816970
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
CID 108564334
benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 139746699
methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064942
benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 58724403
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl N-(4-nitroanilino)carbamate
CID 101274161

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 101481458) is benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate is CO[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QCOVRJLMPGIVEX-UIAACRFSSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-15-19(22-32(28,29)18-10-8-17(9-11-18)24(26)27)12-13-20(30-2)23(15)21(25)31-14-16-6-4-3-5-7-16/h3-13,15,19-20,22H,14H2,1-2H3/t15-,19+,20-/m1/s1.
What are the key properties of benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 101481458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).