methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate

C22H30FN3O5 — CID 156552395

IUPACmethyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate
SMILESCCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)C(O)CCC(=O)OC
InChIInChI=1S/C22H30FN3O5/c1-3-26(22(29)18(27)6-7-20(28)30-2)13-12-25-10-8-15(9-11-25)21-17-5-4-16(23)14-19(17)31-24-21/h4-5,14-15,18,27H,3,6-13H2,1-2H3
InChIKeyULFZVKKURLBXLU-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.31
Rot. Bonds9

About methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate

methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate (PubChem CID 156552395) has the molecular formula C22H30FN3O5 and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate
PubChem CID156552395
Molecular FormulaC22H30FN3O5
Molecular Weight435.50 g/mol
Exact Mass435.22
IUPAC Namemethyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate
SMILESCCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)C(O)CCC(=O)OC
InChIInChI=1S/C22H30FN3O5/c1-3-26(22(29)18(27)6-7-20(28)30-2)13-12-25-10-8-15(9-11-25)21-17-5-4-16(23)14-19(17)31-24-21/h4-5,14-15,18,27H,3,6-13H2,1-2H3
InChIKeyULFZVKKURLBXLU-UHFFFAOYSA-N
XLogP2.31
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate?
The IUPAC name of methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate (CID 156552395) is methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate.
What is the SMILES notation for methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate?
The canonical SMILES for methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate is CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)C(O)CCC(=O)OC.
What is the InChIKey of methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate?
The InChIKey is ULFZVKKURLBXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O5/c1-3-26(22(29)18(27)6-7-20(28)30-2)13-12-25-10-8-15(9-11-25)21-17-5-4-16(23)14-19(17)31-24-21/h4-5,14-15,18,27H,3,6-13H2,1-2H3.
What are the key properties of methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate?
methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate has a molecular weight of 435.50 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]amino]-4-hydroxy-5-oxopentanoate is sourced from PubChem (CID 156552395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).