methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate

C15H19NO4 — CID 156874403

IUPACmethyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCCC[C@H]1CO
InChIInChI=1S/C15H19NO4/c1-20-15(19)13-8-3-2-7-12(13)14(18)16-9-5-4-6-11(16)10-17/h2-3,7-8,11,17H,4-6,9-10H2,1H3/t11-/m0/s1
InChIKeyMSFWNKNMHMTZPU-NSHDSACASA-N
MW277.32 g/mol
LogP1.46
Rot. Bonds3

About methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate

methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate (PubChem CID 156874403) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
PubChem CID156874403
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCCC[C@H]1CO
InChIInChI=1S/C15H19NO4/c1-20-15(19)13-8-3-2-7-12(13)14(18)16-9-5-4-6-11(16)10-17/h2-3,7-8,11,17H,4-6,9-10H2,1H3/t11-/m0/s1
InChIKeyMSFWNKNMHMTZPU-NSHDSACASA-N
XLogP1.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 116635542
(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421223
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
[2-(dimethylamino)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473297
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
[2-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 43421310
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
methyl 2-[3-(hydroxymethyl)-1,2-oxazolidine-2-carbonyl]benzoate
CID 13017294
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate (CID 156874403) is methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CCCC[C@H]1CO.
What is the InChIKey of methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate?
The InChIKey is MSFWNKNMHMTZPU-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO4/c1-20-15(19)13-8-3-2-7-12(13)14(18)16-9-5-4-6-11(16)10-17/h2-3,7-8,11,17H,4-6,9-10H2,1H3/t11-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate?
methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate has a molecular weight of 277.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 156874403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).