benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C14H16FNO3 — CID 167735422

IUPACbenzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CO)=C(F)C1
InChIInChI=1S/C14H16FNO3/c15-13-8-16(7-6-12(13)9-17)14(18)19-10-11-4-2-1-3-5-11/h1-5,17H,6-10H2
InChIKeyBUTVEZYUQORLFI-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.24
Rot. Bonds3

About benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167735422) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID167735422
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Namebenzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CO)=C(F)C1
InChIInChI=1S/C14H16FNO3/c15-13-8-16(7-6-12(13)9-17)14(18)19-10-11-4-2-1-3-5-11/h1-5,17H,6-10H2
InChIKeyBUTVEZYUQORLFI-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 15326864
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
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benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
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benzyl aziridine-1-carboxylate;silane
CID 158496499
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benzyl piperidine-1-carboxylate
CID 158057698
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 122461098
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
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benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
CID 23014453
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977

Frequently Asked Questions

What is the IUPAC name of benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167735422) is benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CO)=C(F)C1.
What is the InChIKey of benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BUTVEZYUQORLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c15-13-8-16(7-6-12(13)9-17)14(18)19-10-11-4-2-1-3-5-11/h1-5,17H,6-10H2.
What are the key properties of benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 265.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167735422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).