lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

C19H21ClLiN3O6S — CID 67277833

IUPAClithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C(=O)[O-].[Li+]
InChIInChI=1S/C19H22ClN3O6S.Li/c1-19(2,3)29-18(26)22-11-13(10-15(22)17(24)25)30(27,28)16-6-5-12(9-14(16)20)23-8-4-7-21-23;/h4-9,13,15H,10-11H2,1-3H3,(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1
InChIKeyTULGLSWBWPBRBO-PBCQUBLHSA-M
MW461.85 g/mol
LogP-1.57
Rot. Bonds4

About lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate (PubChem CID 67277833) has the molecular formula C19H21ClLiN3O6S and a molecular weight of 461.85 g/mol. Its IUPAC name is lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namelithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
PubChem CID67277833
Molecular FormulaC19H21ClLiN3O6S
Molecular Weight461.85 g/mol
Exact Mass461.10
IUPAC Namelithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C(=O)[O-].[Li+]
InChIInChI=1S/C19H22ClN3O6S.Li/c1-19(2,3)29-18(26)22-11-13(10-15(22)17(24)25)30(27,28)16-6-5-12(9-14(16)20)23-8-4-7-21-23;/h4-9,13,15H,10-11H2,1-3H3,(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1
InChIKeyTULGLSWBWPBRBO-PBCQUBLHSA-M
XLogP-1.57
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 67277358
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770853
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2,3-dichlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770578
tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543713
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543762
tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 77303344
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772337
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 151902832
trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619222
(1R)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 90125781
cis-(1S,3R)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619443
tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate
CID 70843660

Frequently Asked Questions

What is the IUPAC name of lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate (CID 67277833) is lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is TULGLSWBWPBRBO-PBCQUBLHSA-M. The full InChI is InChI=1S/C19H22ClN3O6S.Li/c1-19(2,3)29-18(26)22-11-13(10-15(22)17(24)25)30(27,28)16-6-5-12(9-14(16)20)23-8-4-7-21-23;/h4-9,13,15H,10-11H2,1-3H3,(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1.
What are the key properties of lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 461.85 g/mol, XLogP of -1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67277833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).