tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate

C25H38N4O5 — CID 146146227

IUPACtert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCCN(C(=O)Nc1ccc(C(=O)OCC2CCCN2C(=O)OC(C)(C)C)cc1)C1CCN(C)C1
InChIInChI=1S/C25H38N4O5/c1-6-28(20-13-15-27(5)16-20)23(31)26-19-11-9-18(10-12-19)22(30)33-17-21-8-7-14-29(21)24(32)34-25(2,3)4/h9-12,20-21H,6-8,13-17H2,1-5H3,(H,26,31)
InChIKeyYPVHJPUIPXMMCI-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 146146227) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID146146227
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Nametert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCCN(C(=O)Nc1ccc(C(=O)OCC2CCCN2C(=O)OC(C)(C)C)cc1)C1CCN(C)C1
InChIInChI=1S/C25H38N4O5/c1-6-28(20-13-15-27(5)16-20)23(31)26-19-11-9-18(10-12-19)22(30)33-17-21-8-7-14-29(21)24(32)34-25(2,3)4/h9-12,20-21H,6-8,13-17H2,1-5H3,(H,26,31)
InChIKeyYPVHJPUIPXMMCI-UHFFFAOYSA-N
XLogP3.80
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate (CID 146146227) is tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate is CCN(C(=O)Nc1ccc(C(=O)OCC2CCCN2C(=O)OC(C)(C)C)cc1)C1CCN(C)C1.
What is the InChIKey of tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is YPVHJPUIPXMMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-6-28(20-13-15-27(5)16-20)23(31)26-19-11-9-18(10-12-19)22(30)33-17-21-8-7-14-29(21)24(32)34-25(2,3)4/h9-12,20-21H,6-8,13-17H2,1-5H3,(H,26,31).
What are the key properties of tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[ethyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]benzoyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146146227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).