tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate

C30H36ClN3O5 — CID 66757274

IUPACtert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3cc(OC4CCN(Cc5ccc(Cl)cc5)CC4)ccc3o2)C1
InChIInChI=1S/C30H36ClN3O5/c1-30(2,3)39-29(36)34-15-10-23(19-34)32-28(35)27-17-21-16-25(8-9-26(21)38-27)37-24-11-13-33(14-12-24)18-20-4-6-22(31)7-5-20/h4-9,16-17,23-24H,10-15,18-19H2,1-3H3,(H,32,35)
InChIKeyDXLKMPVXHUJNRF-UHFFFAOYSA-N
MW554.09 g/mol
LogP5.87
Rot. Bonds6

About tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 66757274) has the molecular formula C30H36ClN3O5 and a molecular weight of 554.09 g/mol. Its IUPAC name is tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID66757274
Molecular FormulaC30H36ClN3O5
Molecular Weight554.09 g/mol
Exact Mass553.23
IUPAC Nametert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3cc(OC4CCN(Cc5ccc(Cl)cc5)CC4)ccc3o2)C1
InChIInChI=1S/C30H36ClN3O5/c1-30(2,3)39-29(36)34-15-10-23(19-34)32-28(35)27-17-21-16-25(8-9-26(21)38-27)37-24-11-13-33(14-12-24)18-20-4-6-22(31)7-5-20/h4-9,16-17,23-24H,10-15,18-19H2,1-3H3,(H,32,35)
InChIKeyDXLKMPVXHUJNRF-UHFFFAOYSA-N
XLogP5.87
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

5-[1-[(4-carbamoylphenyl)methyl]piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 66757287
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate
CID 164584435
6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 58456925
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
CID 71711746
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 175486639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 66757274) is tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3cc(OC4CCN(Cc5ccc(Cl)cc5)CC4)ccc3o2)C1.
What is the InChIKey of tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is DXLKMPVXHUJNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5/c1-30(2,3)39-29(36)34-15-10-23(19-34)32-28(35)27-17-21-16-25(8-9-26(21)38-27)37-24-11-13-33(14-12-24)18-20-4-6-22(31)7-5-20/h4-9,16-17,23-24H,10-15,18-19H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 554.09 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66757274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).