methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate

C16H22FNO3 — CID 103749428

IUPACmethyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(C(C)O)CC2)cc1F
InChIInChI=1S/C16H22FNO3/c1-11(19)13-5-7-18(8-6-13)10-12-3-4-14(15(17)9-12)16(20)21-2/h3-4,9,11,13,19H,5-8,10H2,1-2H3
InChIKeyKMDQIUQJTBNJCC-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate

methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 103749428) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
PubChem CID103749428
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(C(C)O)CC2)cc1F
InChIInChI=1S/C16H22FNO3/c1-11(19)13-5-7-18(8-6-13)10-12-3-4-14(15(17)9-12)16(20)21-2/h3-4,9,11,13,19H,5-8,10H2,1-2H3
InChIKeyKMDQIUQJTBNJCC-UHFFFAOYSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate (CID 103749428) is methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(C(C)O)CC2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is KMDQIUQJTBNJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11(19)13-5-7-18(8-6-13)10-12-3-4-14(15(17)9-12)16(20)21-2/h3-4,9,11,13,19H,5-8,10H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate?
methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 295.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 103749428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).