methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C24H33N3O7 — CID 23595459

IUPACmethyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2noc3ccccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H33N3O7/c1-23(2,3)18(25-22(30)33-24(4,5)6)20(28)27-13-14(12-16(27)21(29)31-7)32-19-15-10-8-9-11-17(15)34-26-19/h8-11,14,16,18H,12-13H2,1-7H3,(H,25,30)
InChIKeyNGLYQYFIADFPEU-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 23595459) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
PubChem CID23595459
Molecular FormulaC24H33N3O7
Molecular Weight475.54 g/mol
Exact Mass475.23
IUPAC Namemethyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2noc3ccccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H33N3O7/c1-23(2,3)18(25-22(30)33-24(4,5)6)20(28)27-13-14(12-16(27)21(29)31-7)32-19-15-10-8-9-11-17(15)34-26-19/h8-11,14,16,18H,12-13H2,1-7H3,(H,25,30)
InChIKeyNGLYQYFIADFPEU-UHFFFAOYSA-N
XLogP3.29
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88872001
methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 23595457
methyl (4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 70642421
methyl (4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 58593821
methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 58593951
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082577
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-2-yloxypyrrolidine-2-carboxylic acid
CID 58594003
1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 23595192
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate
CID 91105203
4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175150377
methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 88969432

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 23595459) is methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2noc3ccccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NGLYQYFIADFPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O7/c1-23(2,3)18(25-22(30)33-24(4,5)6)20(28)27-13-14(12-16(27)21(29)31-7)32-19-15-10-8-9-11-17(15)34-26-19/h8-11,14,16,18H,12-13H2,1-7H3,(H,25,30).
What are the key properties of methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23595459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).