methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate

C21H25N3O6S — CID 10575412

IUPACmethyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C/C(=N/OC(C)(C)C)CN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C21H25N3O6S/c1-21(2,3)30-23-15-13-19(20(25)28-4)24(14-15)31(26,27)18-7-5-16(6-8-18)29-17-9-11-22-12-10-17/h5-12,19H,13-14H2,1-4H3/b23-15-/t19-/m1/s1
InChIKeyTVUYBSUKVQGVMM-IQJJTXKVSA-N
MW447.51 g/mol
LogP2.98
Rot. Bonds6

About methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 10575412) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID10575412
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Namemethyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C/C(=N/OC(C)(C)C)CN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C21H25N3O6S/c1-21(2,3)30-23-15-13-19(20(25)28-4)24(14-15)31(26,27)18-7-5-16(6-8-18)29-17-9-11-22-12-10-17/h5-12,19H,13-14H2,1-4H3/b23-15-/t19-/m1/s1
InChIKeyTVUYBSUKVQGVMM-IQJJTXKVSA-N
XLogP2.98
TPSA107.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 18345631
methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate
CID 10550994
methyl (6S)-5-(4-methoxyphenyl)sulfonyl-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745526
N-phenylmethoxy-6-(4-pyridin-4-yloxyphenyl)sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 154072364
(3R)-N-hydroxy-4-(4-pyridin-4-yloxyphenyl)sulfonylmorpholine-3-carboxamide
CID 18345616
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide
CID 10692307
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754
methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 138665482
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate
CID 10736622
(7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid
CID 11733853

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate (CID 10575412) is methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@H]1C/C(=N/OC(C)(C)C)CN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is TVUYBSUKVQGVMM-IQJJTXKVSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-21(2,3)30-23-15-13-19(20(25)28-4)24(14-15)31(26,27)18-7-5-16(6-8-18)29-17-9-11-22-12-10-17/h5-12,19H,13-14H2,1-4H3/b23-15-/t19-/m1/s1.
What are the key properties of methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10575412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).