tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate

C25H33ClN4O5S — CID 59543713

IUPACtert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(N3CCCCC3)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H33ClN4O5S/c1-24(2,3)35-23(32)30-15-18(14-20(30)22(31)28-25(16-27)9-10-25)36(33,34)21-8-7-17(13-19(21)26)29-11-5-4-6-12-29/h7-8,13,18,20H,4-6,9-12,14-15H2,1-3H3,(H,28,31)/t18-,20+/m1/s1
InChIKeyXHFVOQAITXCAGH-QUCCMNQESA-N
MW537.08 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59543713) has the molecular formula C25H33ClN4O5S and a molecular weight of 537.08 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59543713
Molecular FormulaC25H33ClN4O5S
Molecular Weight537.08 g/mol
Exact Mass536.19
IUPAC Nametert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(N3CCCCC3)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H33ClN4O5S/c1-24(2,3)35-23(32)30-15-18(14-20(30)22(31)28-25(16-27)9-10-25)36(33,34)21-8-7-17(13-19(21)26)29-11-5-4-6-12-29/h7-8,13,18,20H,4-6,9-12,14-15H2,1-3H3,(H,28,31)/t18-,20+/m1/s1
InChIKeyXHFVOQAITXCAGH-QUCCMNQESA-N
XLogP3.65
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.08
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
tert-butyl 4-[2-chloro-4-(oxetan-3-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 75246262
(2S,4R)-4-[2-chloro-4-(4,4-difluoropiperidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543840
(2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543563
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 78147773
(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 59543510
(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 59543744
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
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
(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 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 78147823

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (CID 59543713) is tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccc(N3CCCCC3)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XHFVOQAITXCAGH-QUCCMNQESA-N. The full InChI is InChI=1S/C25H33ClN4O5S/c1-24(2,3)35-23(32)30-15-18(14-20(30)22(31)28-25(16-27)9-10-25)36(33,34)21-8-7-17(13-19(21)26)29-11-5-4-6-12-29/h7-8,13,18,20H,4-6,9-12,14-15H2,1-3H3,(H,28,31)/t18-,20+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 537.08 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59543713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).