tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate

C27H31N3O5 — CID 163379573

IUPACtert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate
SMILESCc1oc2ccc(OCc3ccc(C#N)cc3)cc2c1C(O)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H31N3O5/c1-17-24(25(31)29-20-11-12-30(15-20)26(32)35-27(2,3)4)22-13-21(9-10-23(22)34-17)33-16-19-7-5-18(14-28)6-8-19/h5-10,13,20,25,29,31H,11-12,15-16H2,1-4H3
InChIKeyWQPHUIPSHKHRNW-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.78
Rot. Bonds6

About tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate (PubChem CID 163379573) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate
PubChem CID163379573
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Nametert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate
SMILESCc1oc2ccc(OCc3ccc(C#N)cc3)cc2c1C(O)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H31N3O5/c1-17-24(25(31)29-20-11-12-30(15-20)26(32)35-27(2,3)4)22-13-21(9-10-23(22)34-17)33-16-19-7-5-18(14-28)6-8-19/h5-10,13,20,25,29,31H,11-12,15-16H2,1-4H3
InChIKeyWQPHUIPSHKHRNW-UHFFFAOYSA-N
XLogP4.78
TPSA107.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 175486639
tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68922903
tert-butyl 3-[[2-methyl-5-[(6-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 175480591
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
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
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
tert-butyl (4S)-3,3-difluoro-4-[[2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
CID 170347393
tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate
CID 66819115
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate (CID 163379573) is tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate is Cc1oc2ccc(OCc3ccc(C#N)cc3)cc2c1C(O)NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WQPHUIPSHKHRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-17-24(25(31)29-20-11-12-30(15-20)26(32)35-27(2,3)4)22-13-21(9-10-23(22)34-17)33-16-19-7-5-18(14-28)6-8-19/h5-10,13,20,25,29,31H,11-12,15-16H2,1-4H3.
What are the key properties of tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[5-[(4-cyanophenyl)methoxy]-2-methyl-1-benzofuran-3-yl]-hydroxymethyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163379573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).