[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate

C22H25NO4 — CID 9107081

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C22H25NO4/c1-17-6-5-13-23(14-17)21(24)16-27-22(25)19-9-11-20(12-10-19)26-15-18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-16H2,1H3/t17-/m0/s1
InChIKeyZICHAQODLFIVTJ-KRWDZBQOSA-N
MW367.45 g/mol
LogP3.68
Rot. Bonds6

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate (PubChem CID 9107081) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
PubChem CID9107081
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C22H25NO4/c1-17-6-5-13-23(14-17)21(24)16-27-22(25)19-9-11-20(12-10-19)26-15-18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-16H2,1H3/t17-/m0/s1
InChIKeyZICHAQODLFIVTJ-KRWDZBQOSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678453
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
(2-morpholin-4-yl-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607617
methyl 1-[2-(4-phenylmethoxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 7264067
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925634
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 60624261
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 17409284
2-(3-methylpiperidin-1-yl)-1-(4-phenylmethoxyphenyl)ethanone
CID 82051816
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738702

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate (CID 9107081) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate is C[C@H]1CCCN(C(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate?
The InChIKey is ZICHAQODLFIVTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25NO4/c1-17-6-5-13-23(14-17)21(24)16-27-22(25)19-9-11-20(12-10-19)26-15-18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-16H2,1H3/t17-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate has a molecular weight of 367.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 9107081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).