ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate

C14H16F2N2O3 — CID 163398672

IUPACethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CC(CN)=NO1
InChIInChI=1S/C14H16F2N2O3/c1-2-20-13(19)14(7-11(8-17)18-21-14)6-9-3-4-10(15)5-12(9)16/h3-5H,2,6-8,17H2,1H3
InChIKeyADADIGZJFUREFI-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.54
Rot. Bonds5

About ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate

ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 163398672) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID163398672
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Nameethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CC(CN)=NO1
InChIInChI=1S/C14H16F2N2O3/c1-2-20-13(19)14(7-11(8-17)18-21-14)6-9-3-4-10(15)5-12(9)16/h3-5H,2,6-8,17H2,1H3
InChIKeyADADIGZJFUREFI-UHFFFAOYSA-N
XLogP1.54
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398853
ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398510
ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398797
ethyl 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate
CID 118268538
ethyl 5-ethyl-3-(hydroxymethyl)-4H-1,2-oxazole-5-carboxylate
CID 68834755
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 95207559
ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
CID 45250093
ethyl N-[(2,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60725198
methyl 1-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116929823
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 45204834
ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate
CID 14994815
ethyl 5-ethyl-3-naphthalen-2-yl-4H-1,2-oxazole-5-carboxylate
CID 68830519

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate (CID 163398672) is ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CC(CN)=NO1.
What is the InChIKey of ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is ADADIGZJFUREFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-2-20-13(19)14(7-11(8-17)18-21-14)6-9-3-4-10(15)5-12(9)16/h3-5H,2,6-8,17H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-5-[(2,4-difluorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).