ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C32H34N2O3 — CID 66577468

IUPACethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CNC[C@H](C)c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C32H34N2O3/c1-4-36-31(35)32(18-19-32)28-16-14-26(15-17-28)25-10-12-27(13-11-25)30-29(23(3)34-37-30)21-33-20-22(2)24-8-6-5-7-9-24/h5-17,22,33H,4,18-21H2,1-3H3/t22-/m0/s1
InChIKeyIZRZROSZZFAARA-QFIPXVFZSA-N
MW494.64 g/mol
LogP6.81
Rot. Bonds10

About ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66577468) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66577468
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Nameethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CNC[C@H](C)c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C32H34N2O3/c1-4-36-31(35)32(18-19-32)28-16-14-26(15-17-28)25-10-12-27(13-11-25)30-29(23(3)34-37-30)21-33-20-22(2)24-8-6-5-7-9-24/h5-17,22,33H,4,18-21H2,1-3H3/t22-/m0/s1
InChIKeyIZRZROSZZFAARA-QFIPXVFZSA-N
XLogP6.81
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578335
(2R)-N-[[3-methyl-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methyl]-2-phenylpropan-1-amine
CID 141296003
ethyl 1-[4-[4-[3-methyl-4-[(Z)-4-phenylpent-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578393
ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 158210025
ethyl 1-[4-[4-[4-[(Z)-4-hydroxy-2-methyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66577272
1-[4-[4-[3-methyl-4-(2-phenylpropoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51352396
ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579962
ethyl 1-[4-[4-[4-[1-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 67093187
ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578237
ethyl 1-[4-[4-[4-(1,3-diphenylpropylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579431
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334
ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578752

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66577468) is ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CNC[C@H](C)c4ccccc4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is IZRZROSZZFAARA-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-4-36-31(35)32(18-19-32)28-16-14-26(15-17-28)25-10-12-27(13-11-25)30-29(23(3)34-37-30)21-33-20-22(2)24-8-6-5-7-9-24/h5-17,22,33H,4,18-21H2,1-3H3/t22-/m0/s1.
What are the key properties of ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66577468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).