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

C30H33ClN4O4 — CID 59225524

IUPACtert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(NC(=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C30H33ClN4O4/c1-19-13-26(32-27(36)17-24-11-8-12-34(24)29(37)39-30(2,3)4)33-35(19)18-22-15-23(31)14-21-16-25(38-28(21)22)20-9-6-5-7-10-20/h5-7,9-10,13-16,24H,8,11-12,17-18H2,1-4H3,(H,32,33,36)/t24-/m0/s1
InChIKeyJRYFZPDCWSYQOO-DEOSSOPVSA-N
MW549.07 g/mol
LogP7.03
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]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 59225524) has the molecular formula C30H33ClN4O4 and a molecular weight of 549.07 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]pyrrolidine-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]pyrrolidine-1-carboxylate
PubChem CID59225524
Molecular FormulaC30H33ClN4O4
Molecular Weight549.07 g/mol
Exact Mass548.22
IUPAC Nametert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(NC(=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C30H33ClN4O4/c1-19-13-26(32-27(36)17-24-11-8-12-34(24)29(37)39-30(2,3)4)33-35(19)18-22-15-23(31)14-21-16-25(38-28(21)22)20-9-6-5-7-10-20/h5-7,9-10,13-16,24H,8,11-12,17-18H2,1-4H3,(H,32,33,36)/t24-/m0/s1
InChIKeyJRYFZPDCWSYQOO-DEOSSOPVSA-N
XLogP7.03
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
tert-butyl (2R)-2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 95732030
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
tert-butyl 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310
tert-butyl (2S)-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 122386269
tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248989
tert-butyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-1-carboxylate
CID 86629001
tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 90830780
tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene
CID 142804679

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]pyrrolidine-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]pyrrolidine-1-carboxylate (CID 59225524) is tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrrolidine-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]pyrrolidine-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]pyrrolidine-1-carboxylate is Cc1cc(NC(=O)C[C@@H]2CCCN2C(=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]pyrrolidine-1-carboxylate?
The InChIKey is JRYFZPDCWSYQOO-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c1-19-13-26(32-27(36)17-24-11-8-12-34(24)29(37)39-30(2,3)4)33-35(19)18-22-15-23(31)14-21-16-25(38-28(21)22)20-9-6-5-7-10-20/h5-7,9-10,13-16,24H,8,11-12,17-18H2,1-4H3,(H,32,33,36)/t24-/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]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 549.07 g/mol, XLogP of 7.03, 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59225524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).