tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate

C26H30N2O5 — CID 175486639

IUPACtert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H30N2O5/c1-17-23(24(29)27-19-12-13-28(15-19)25(30)33-26(2,3)4)21-14-20(10-11-22(21)32-17)31-16-18-8-6-5-7-9-18/h5-11,14,19H,12-13,15-16H2,1-4H3,(H,27,29)
InChIKeyMHAPPDUUTYVJKE-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.06
Rot. Bonds5

About tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 175486639) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID175486639
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nametert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H30N2O5/c1-17-23(24(29)27-19-12-13-28(15-19)25(30)33-26(2,3)4)21-14-20(10-11-22(21)32-17)31-16-18-8-6-5-7-9-18/h5-11,14,19H,12-13,15-16H2,1-4H3,(H,27,29)
InChIKeyMHAPPDUUTYVJKE-UHFFFAOYSA-N
XLogP5.06
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[2-methyl-5-[(6-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 175480591
tert-butyl 2-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 163379523
tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 163379519
N-(1-ethylpiperidin-4-yl)-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379581
2-methyl-N-(oxetan-3-yl)-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379359
(1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 170426835
ethanol;methylazanide;2-methyl-5-phenylmethoxy-N-pyrrolidin-3-yl-1-benzofuran-3-carboxamide;uranium
CID 163379362
tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate
CID 163379573
(2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid
CID 163379337
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methyl-5-phenylmethoxy-1-benzofuran-3-yl)methanone
CID 163379260
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379323
N-cyclopropylsulfonyl-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate (CID 175486639) is tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is MHAPPDUUTYVJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-17-23(24(29)27-19-12-13-28(15-19)25(30)33-26(2,3)4)21-14-20(10-11-22(21)32-17)31-16-18-8-6-5-7-9-18/h5-11,14,19H,12-13,15-16H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175486639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).