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

C24H32FN3O7 — CID 168564171

IUPACtert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)ccc2OC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N(CCO)C1
InChIInChI=1S/C24H32FN3O7/c1-24(2,3)35-23(32)27-9-7-16(8-10-27)34-19-6-5-15(25)13-18(19)26-20-17(22(31)33-4)14-28(11-12-29)21(20)30/h5-6,13,16,26,29H,7-12,14H2,1-4H3
InChIKeyMTKWSHYSAZMPLR-UHFFFAOYSA-N
MW493.53 g/mol
LogP2.28
Rot. Bonds7

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

tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 168564171) has the molecular formula C24H32FN3O7 and a molecular weight of 493.53 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID168564171
Molecular FormulaC24H32FN3O7
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Nametert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)ccc2OC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N(CCO)C1
InChIInChI=1S/C24H32FN3O7/c1-24(2,3)35-23(32)27-9-7-16(8-10-27)34-19-6-5-15(25)13-18(19)26-20-17(22(31)33-4)14-28(11-12-29)21(20)30/h5-6,13,16,26,29H,7-12,14H2,1-4H3
InChIKeyMTKWSHYSAZMPLR-UHFFFAOYSA-N
XLogP2.28
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168559188
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168563358
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
methyl 4-(2-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
CID 168564139
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562473
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate (CID 168564171) is tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate is COC(=O)C1=C(Nc2cc(F)ccc2OC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N(CCO)C1.
What is the InChIKey of tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is MTKWSHYSAZMPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O7/c1-24(2,3)35-23(32)27-9-7-16(8-10-27)34-19-6-5-15(25)13-18(19)26-20-17(22(31)33-4)14-28(11-12-29)21(20)30/h5-6,13,16,26,29H,7-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 493.53 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 168564171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).