benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate

C17H23NO4 — CID 142526870

IUPACbenzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
SMILESO=C(CCC(=O)N1CCC[C@@H](CO)C1)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c19-12-15-7-4-10-18(11-15)16(20)8-9-17(21)22-13-14-5-2-1-3-6-14/h1-3,5-6,15,19H,4,7-13H2/t15-/m1/s1
InChIKeyUBGIWJBIZUIVFV-OAHLLOKOSA-N
MW305.37 g/mol
LogP1.74
Rot. Bonds6

About benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate

benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 142526870) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
PubChem CID142526870
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namebenzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
SMILESO=C(CCC(=O)N1CCC[C@@H](CO)C1)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c19-12-15-7-4-10-18(11-15)16(20)8-9-17(21)22-13-14-5-2-1-3-6-14/h1-3,5-6,15,19H,4,7-13H2/t15-/m1/s1
InChIKeyUBGIWJBIZUIVFV-OAHLLOKOSA-N
XLogP1.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 43422393
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 43422150
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 93204224
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
benzyl N-[[(3R)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553991
benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate
CID 138554546
(2-benzylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110878417

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate (CID 142526870) is benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate is O=C(CCC(=O)N1CCC[C@@H](CO)C1)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is UBGIWJBIZUIVFV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23NO4/c19-12-15-7-4-10-18(11-15)16(20)8-9-17(21)22-13-14-5-2-1-3-6-14/h1-3,5-6,15,19H,4,7-13H2/t15-/m1/s1.
What are the key properties of benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 305.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 142526870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).