tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate

C19H28FNO5 — CID 145220856

IUPACtert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
SMILESCC(C)(C)OC(=O)N1CCCC(CO)C1.COC(=O)c1ccccc1F
InChIInChI=1S/C11H21NO3.C8H7FO2/c1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13;1-11-8(10)6-4-2-3-5-7(6)9/h9,13H,4-8H2,1-3H3;2-5H,1H3
InChIKeyYHGWSNPFVGBISZ-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.24
Rot. Bonds2

About tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate

tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate (PubChem CID 145220856) has the molecular formula C19H28FNO5 and a molecular weight of 369.43 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
PubChem CID145220856
Molecular FormulaC19H28FNO5
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Nametert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
SMILESCC(C)(C)OC(=O)N1CCCC(CO)C1.COC(=O)c1ccccc1F
InChIInChI=1S/C11H21NO3.C8H7FO2/c1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13;1-11-8(10)6-4-2-3-5-7(6)9/h9,13H,4-8H2,1-3H3;2-5H,1H3
InChIKeyYHGWSNPFVGBISZ-UHFFFAOYSA-N
XLogP3.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
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tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
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tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
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tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
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CID 175699659
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 3-fluoropiperidine-1-carboxylate;1-fluoro-2-methoxybenzene
CID 144885911
tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
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tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate (CID 145220856) is tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate is CC(C)(C)OC(=O)N1CCCC(CO)C1.COC(=O)c1ccccc1F.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate?
The InChIKey is YHGWSNPFVGBISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C8H7FO2/c1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13;1-11-8(10)6-4-2-3-5-7(6)9/h9,13H,4-8H2,1-3H3;2-5H,1H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate?
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate has a molecular weight of 369.43 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate is sourced from PubChem (CID 145220856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).