tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate

C31H35ClN4O4 — CID 71070543

IUPACtert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate
SMILESCc1cc(NC(=O)C[C@]2(C)CCCN2C(=O)OC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C31H35ClN4O4/c1-20-14-26(33-27(37)18-31(5)12-9-13-35(31)29(38)40-30(2,3)4)34-36(20)19-23-16-24(32)15-22-17-25(39-28(22)23)21-10-7-6-8-11-21/h6-8,10-11,14-17H,9,12-13,18-19H2,1-5H3,(H,33,34,37)/t31-/m0/s1
InChIKeyUZDCMBMRDYJJHJ-HKBQPEDESA-N
MW563.10 g/mol
LogP7.42
Rot. Bonds6

About tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 71070543) has the molecular formula C31H35ClN4O4 and a molecular weight of 563.10 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID71070543
Molecular FormulaC31H35ClN4O4
Molecular Weight563.10 g/mol
Exact Mass562.23
IUPAC Nametert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate
SMILESCc1cc(NC(=O)C[C@]2(C)CCCN2C(=O)OC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C31H35ClN4O4/c1-20-14-26(33-27(37)18-31(5)12-9-13-35(31)29(38)40-30(2,3)4)34-36(20)19-23-16-24(32)15-22-17-25(39-28(22)23)21-10-7-6-8-11-21/h6-8,10-11,14-17H,9,12-13,18-19H2,1-5H3,(H,33,34,37)/t31-/m0/s1
InChIKeyUZDCMBMRDYJJHJ-HKBQPEDESA-N
XLogP7.42
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate (CID 71070543) is tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate is Cc1cc(NC(=O)C[C@]2(C)CCCN2C(=O)OC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12.
What is the InChIKey of tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is UZDCMBMRDYJJHJ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35ClN4O4/c1-20-14-26(33-27(37)18-31(5)12-9-13-35(31)29(38)40-30(2,3)4)34-36(20)19-23-16-24(32)15-22-17-25(39-28(22)23)21-10-7-6-8-11-21/h6-8,10-11,14-17H,9,12-13,18-19H2,1-5H3,(H,33,34,37)/t31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 563.10 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71070543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).