ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate

C27H32N2O6 — CID 91234658

IUPACethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Oc2cccc(CNC(=O)OCCC3=C(C)OC(c4ccccc4)N3)c2)CCC1
InChIInChI=1S/C27H32N2O6/c1-3-32-25(30)27(14-8-15-27)35-22-12-7-9-20(17-22)18-28-26(31)33-16-13-23-19(2)34-24(29-23)21-10-5-4-6-11-21/h4-7,9-12,17,24,29H,3,8,13-16,18H2,1-2H3,(H,28,31)
InChIKeyRCIHIMSCRFJUOS-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.72
Rot. Bonds10

About ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate

ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate (PubChem CID 91234658) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate
PubChem CID91234658
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Nameethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Oc2cccc(CNC(=O)OCCC3=C(C)OC(c4ccccc4)N3)c2)CCC1
InChIInChI=1S/C27H32N2O6/c1-3-32-25(30)27(14-8-15-27)35-22-12-7-9-20(17-22)18-28-26(31)33-16-13-23-19(2)34-24(29-23)21-10-5-4-6-11-21/h4-7,9-12,17,24,29H,3,8,13-16,18H2,1-2H3,(H,28,31)
InChIKeyRCIHIMSCRFJUOS-UHFFFAOYSA-N
XLogP4.72
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate with MolForge

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Related Compounds

4-[2-(3-ethylphenoxy)ethyl]-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole
CID 91404957
benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 162252557
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151
ethyl 1-(2-chloroquinolin-4-yl)oxycyclobutane-1-carboxylate
CID 142191897
ethyl 4-[[N'-methyl-N-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327432
ethyl 1-(2-methylquinolin-4-yl)oxycyclobutane-1-carboxylate
CID 142191912
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
CID 54049560
2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1268701

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate (CID 91234658) is ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate is CCOC(=O)C1(Oc2cccc(CNC(=O)OCCC3=C(C)OC(c4ccccc4)N3)c2)CCC1.
What is the InChIKey of ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate?
The InChIKey is RCIHIMSCRFJUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-3-32-25(30)27(14-8-15-27)35-22-12-7-9-20(17-22)18-28-26(31)33-16-13-23-19(2)34-24(29-23)21-10-5-4-6-11-21/h4-7,9-12,17,24,29H,3,8,13-16,18H2,1-2H3,(H,28,31).
What are the key properties of ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate?
ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxycarbonylamino]methyl]phenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 91234658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).