methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate

C15H19NO5 — CID 155503093

IUPACmethyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC[C@H](CO)[C@H](O)C2)cc1
InChIInChI=1S/C15H19NO5/c1-21-15(20)11-4-2-10(3-5-11)14(19)16-7-6-12(9-17)13(18)8-16/h2-5,12-13,17-18H,6-9H2,1H3/t12-,13-/m1/s1
InChIKeyYMZOZLAWBQVMFG-CHWSQXEVSA-N
MW293.32 g/mol
LogP0.29
Rot. Bonds3

About methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate

methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate (PubChem CID 155503093) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
PubChem CID155503093
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namemethyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC[C@H](CO)[C@H](O)C2)cc1
InChIInChI=1S/C15H19NO5/c1-21-15(20)11-4-2-10(3-5-11)14(19)16-7-6-12(9-17)13(18)8-16/h2-5,12-13,17-18H,6-9H2,1H3/t12-,13-/m1/s1
InChIKeyYMZOZLAWBQVMFG-CHWSQXEVSA-N
XLogP0.29
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)-N-[4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]acetamide
CID 134707110
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
CID 121091427
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
CID 91755368
methyl 4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]benzoate
CID 90636853
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 155500535
(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56894129
[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134700123
(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 155492853
(5-chloro-2-pyridinyl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133132576

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate (CID 155503093) is methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CC[C@H](CO)[C@H](O)C2)cc1.
What is the InChIKey of methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate?
The InChIKey is YMZOZLAWBQVMFG-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19NO5/c1-21-15(20)11-4-2-10(3-5-11)14(19)16-7-6-12(9-17)13(18)8-16/h2-5,12-13,17-18H,6-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate?
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate has a molecular weight of 293.32 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 155503093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).