(1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate

C17H25NO3 — CID 154127147

IUPAC(1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate
SMILESCC(O)C(C(=O)OCC1CCCN(C)C1)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-13(19)16(15-8-4-3-5-9-15)17(20)21-12-14-7-6-10-18(2)11-14/h3-5,8-9,13-14,16,19H,6-7,10-12H2,1-2H3
InChIKeyIOFVBSSBZJYVEO-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.04
Rot. Bonds5

About (1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate

(1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate (PubChem CID 154127147) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate
PubChem CID154127147
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate
SMILESCC(O)C(C(=O)OCC1CCCN(C)C1)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-13(19)16(15-8-4-3-5-9-15)17(20)21-12-14-7-6-10-18(2)11-14/h3-5,8-9,13-14,16,19H,6-7,10-12H2,1-2H3
InChIKeyIOFVBSSBZJYVEO-UHFFFAOYSA-N
XLogP2.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-methyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-phenylacetamide
CID 125147227
2-amino-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-phenylacetamide
CID 119855554
(1-methylpiperidin-3-yl) 2-hydroxy-2-phenylacetate
CID 118541578
(2S)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-2-phenylacetamide
CID 104897742
cyclohexylmethyl (2S)-2-phenylpropanoate
CID 134967383
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
(1R)-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethanamine
CID 81350574
3-amino-N-[(1-methylpiperidin-3-yl)methyl]-2-phenylpropanamide
CID 62877335
(2R)-2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 103796537
(1-methylpiperidin-3-yl)methyl N-(2,6-dimethylphenyl)carbamate
CID 30374
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 103796550
(3R)-3-(ethoxymethyl)-N-[(3S)-3-phenylbutyl]piperidine-1-carboxamide
CID 95626437

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate?
The IUPAC name of (1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate (CID 154127147) is (1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate.
What is the SMILES notation for (1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate?
The canonical SMILES for (1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate is CC(O)C(C(=O)OCC1CCCN(C)C1)c1ccccc1.
What is the InChIKey of (1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate?
The InChIKey is IOFVBSSBZJYVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(19)16(15-8-4-3-5-9-15)17(20)21-12-14-7-6-10-18(2)11-14/h3-5,8-9,13-14,16,19H,6-7,10-12H2,1-2H3.
What are the key properties of (1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate?
(1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate has a molecular weight of 291.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate is sourced from PubChem (CID 154127147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).