ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate

C22H29FN2O3 — CID 46954703

IUPACethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(CC2CC(c3ccccc3F)=NO2)CCCN(CC2CC2)C1
InChIInChI=1S/C22H29FN2O3/c1-2-27-21(26)22(10-5-11-25(15-22)14-16-8-9-16)13-17-12-20(24-28-17)18-6-3-4-7-19(18)23/h3-4,6-7,16-17H,2,5,8-15H2,1H3
InChIKeyHUWJZHSGLWBATD-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.76
Rot. Bonds7

About ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate

ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate (PubChem CID 46954703) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
PubChem CID46954703
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Nameethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(CC2CC(c3ccccc3F)=NO2)CCCN(CC2CC2)C1
InChIInChI=1S/C22H29FN2O3/c1-2-27-21(26)22(10-5-11-25(15-22)14-16-8-9-16)13-17-12-20(24-28-17)18-6-3-4-7-19(18)23/h3-4,6-7,16-17H,2,5,8-15H2,1H3
InChIKeyHUWJZHSGLWBATD-UHFFFAOYSA-N
XLogP3.76
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate (CID 46954703) is ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1(CC2CC(c3ccccc3F)=NO2)CCCN(CC2CC2)C1.
What is the InChIKey of ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
The InChIKey is HUWJZHSGLWBATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-2-27-21(26)22(10-5-11-25(15-22)14-16-8-9-16)13-17-12-20(24-28-17)18-6-3-4-7-19(18)23/h3-4,6-7,16-17H,2,5,8-15H2,1H3.
What are the key properties of ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate?
ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate has a molecular weight of 388.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 46954703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).