[(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane

C54H60B3BrCl3F3N2O7S3 — CID 159196949

IUPAC[(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane
SMILESCB(O)N1C(=O)CC[C@H]1Cc1ccc(-c2cc(Cl)ccc2F)cc1.CB(O)N1C(=O)CC[C@H]1Cc1ccc(Br)cc1.O=C1CC[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C1.OB(O)c1cc(Cl)ccc1F.S.S.S
InChIInChI=1S/C18H18BClFNO2.C18H16ClFO.C12H15BBrNO2.C6H5BClFO2.3H2S/c1-19(24)22-15(7-9-18(22)23)10-12-2-4-13(5-3-12)16-11-14(20)6-8-17(16)21;19-15-6-8-18(20)17(11-15)14-4-1-12(2-5-14)9-13-3-7-16(21)10-13;1-13(17)15-11(6-7-12(15)16)8-9-2-4-10(14)5-3-9;8-4-1-2-6(9)5(3-4)7(10)11;;;/h2-6,8,11,15,24H,7,9-10H2,1H3;1-2,4-6,8,11,13H,3,7,9-10H2;2-5,11,17H,6-8H2,1H3;1-3,10-11H;3*1H2/t15-;13-;11-;;;;/m000..../s1
InChIKeyKOTXUSLTEDNPLF-QBSWDUNQSA-N
MW1220.97 g/mol
LogP11.44
Rot. Bonds11

About [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane

[(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane (PubChem CID 159196949) has the molecular formula C54H60B3BrCl3F3N2O7S3 and a molecular weight of 1220.97 g/mol. Its IUPAC name is [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane.

Molecular Properties

Compound Name[(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane
PubChem CID159196949
Molecular FormulaC54H60B3BrCl3F3N2O7S3
Molecular Weight1220.97 g/mol
Exact Mass1218.20
IUPAC Name[(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane
SMILESCB(O)N1C(=O)CC[C@H]1Cc1ccc(-c2cc(Cl)ccc2F)cc1.CB(O)N1C(=O)CC[C@H]1Cc1ccc(Br)cc1.O=C1CC[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C1.OB(O)c1cc(Cl)ccc1F.S.S.S
InChIInChI=1S/C18H18BClFNO2.C18H16ClFO.C12H15BBrNO2.C6H5BClFO2.3H2S/c1-19(24)22-15(7-9-18(22)23)10-12-2-4-13(5-3-12)16-11-14(20)6-8-17(16)21;19-15-6-8-18(20)17(11-15)14-4-1-12(2-5-14)9-13-3-7-16(21)10-13;1-13(17)15-11(6-7-12(15)16)8-9-2-4-10(14)5-3-9;8-4-1-2-6(9)5(3-4)7(10)11;;;/h2-6,8,11,15,24H,7,9-10H2,1H3;1-2,4-6,8,11,13H,3,7,9-10H2;2-5,11,17H,6-8H2,1H3;1-3,10-11H;3*1H2/t15-;13-;11-;;;;/m000..../s1
InChIKeyKOTXUSLTEDNPLF-QBSWDUNQSA-N
XLogP11.44
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.97
LogP ≤ 511.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane?
The IUPAC name of [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane (CID 159196949) is [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane.
What is the SMILES notation for [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane?
The canonical SMILES for [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane is CB(O)N1C(=O)CC[C@H]1Cc1ccc(-c2cc(Cl)ccc2F)cc1.CB(O)N1C(=O)CC[C@H]1Cc1ccc(Br)cc1.O=C1CC[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C1.OB(O)c1cc(Cl)ccc1F.S.S.S.
What is the InChIKey of [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane?
The InChIKey is KOTXUSLTEDNPLF-QBSWDUNQSA-N. The full InChI is InChI=1S/C18H18BClFNO2.C18H16ClFO.C12H15BBrNO2.C6H5BClFO2.3H2S/c1-19(24)22-15(7-9-18(22)23)10-12-2-4-13(5-3-12)16-11-14(20)6-8-17(16)21;19-15-6-8-18(20)17(11-15)14-4-1-12(2-5-14)9-13-3-7-16(21)10-13;1-13(17)15-11(6-7-12(15)16)8-9-2-4-10(14)5-3-9;8-4-1-2-6(9)5(3-4)7(10)11;;;/h2-6,8,11,15,24H,7,9-10H2,1H3;1-2,4-6,8,11,13H,3,7,9-10H2;2-5,11,17H,6-8H2,1H3;1-3,10-11H;3*1H2/t15-;13-;11-;;;;/m000..../s1.
What are the key properties of [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane?
[(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane has a molecular weight of 1220.97 g/mol, XLogP of 11.44, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-bromophenyl)methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;(5-chloro-2-fluorophenyl)boronic acid;(3S)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]cyclopentan-1-one;[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-oxopyrrolidin-1-yl]-methylborinic acid;sulfane is sourced from PubChem (CID 159196949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).