tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate

C24H33N3O7 — CID 168563358

IUPACtert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(OC3CCCN(C(=O)OC(C)(C)C)C3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C24H33N3O7/c1-24(2,3)34-23(31)27-10-6-9-18(14-27)33-17-8-5-7-16(13-17)25-20-19(22(30)32-4)15-26(11-12-28)21(20)29/h5,7-8,13,18,25,28H,6,9-12,14-15H2,1-4H3
InChIKeyVGXOHQBSTXHATE-UHFFFAOYSA-N
MW475.54 g/mol
LogP2.14
Rot. Bonds7

About tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate

tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 168563358) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID168563358
Molecular FormulaC24H33N3O7
Molecular Weight475.54 g/mol
Exact Mass475.23
IUPAC Nametert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(OC3CCCN(C(=O)OC(C)(C)C)C3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C24H33N3O7/c1-24(2,3)34-23(31)27-10-6-9-18(14-27)33-17-8-5-7-16(13-17)25-20-19(22(30)32-4)15-26(11-12-28)21(20)29/h5,7-8,13,18,25,28H,6,9-12,14-15H2,1-4H3
InChIKeyVGXOHQBSTXHATE-UHFFFAOYSA-N
XLogP2.14
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562360
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168564171
methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561168
methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563491
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656
tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463
methyl 1-(2-hydroxyethyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-pyridin-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168565140
tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate
CID 169354657
methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564606
methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate (CID 168563358) is tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate is COC(=O)C1=C(Nc2cccc(OC3CCCN(C(=O)OC(C)(C)C)C3)c2)C(=O)N(CCO)C1.
What is the InChIKey of tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is VGXOHQBSTXHATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O7/c1-24(2,3)34-23(31)27-10-6-9-18(14-27)33-17-8-5-7-16(13-17)25-20-19(22(30)32-4)15-26(11-12-28)21(20)29/h5,7-8,13,18,25,28H,6,9-12,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate?
tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 168563358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).