ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate

C17H19ClFN3O4 — CID 51853763

IUPACethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC(c3c(F)cccc3Cl)=NO2)CC1
InChIInChI=1S/C17H19ClFN3O4/c1-2-25-17(24)22-8-6-21(7-9-22)16(23)14-10-13(20-26-14)15-11(18)4-3-5-12(15)19/h3-5,14H,2,6-10H2,1H3/t14-/m1/s1
InChIKeyQYFZEXHYAOUIPA-CQSZACIVSA-N
MW383.81 g/mol
LogP2.27
Rot. Bonds3

About ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 51853763) has the molecular formula C17H19ClFN3O4 and a molecular weight of 383.81 g/mol. Its IUPAC name is ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID51853763
Molecular FormulaC17H19ClFN3O4
Molecular Weight383.81 g/mol
Exact Mass383.10
IUPAC Nameethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC(c3c(F)cccc3Cl)=NO2)CC1
InChIInChI=1S/C17H19ClFN3O4/c1-2-25-17(24)22-8-6-21(7-9-22)16(23)14-10-13(20-26-14)15-11(18)4-3-5-12(15)19/h3-5,14H,2,6-10H2,1H3/t14-/m1/s1
InChIKeyQYFZEXHYAOUIPA-CQSZACIVSA-N
XLogP2.27
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 1093598
ethyl 4-[3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 45217803
(5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7259831
3-(2-chloro-6-fluorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158048
ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7317075
(5R)-3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093600
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 3158123
3-(2-chloro-6-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489486
3-(2-chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158036
[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 19491382
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491290
3-(2-chloro-6-fluorophenyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (CID 51853763) is ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CC(c3c(F)cccc3Cl)=NO2)CC1.
What is the InChIKey of ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is QYFZEXHYAOUIPA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19ClFN3O4/c1-2-25-17(24)22-8-6-21(7-9-22)16(23)14-10-13(20-26-14)15-11(18)4-3-5-12(15)19/h3-5,14H,2,6-10H2,1H3/t14-/m1/s1.
What are the key properties of ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 383.81 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 51853763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).