[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

C19H26ClNO5 — CID 7253798

IUPAC[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)cc1OC
InChIInChI=1S/C19H26ClNO5/c1-5-25-18-15(20)7-14(8-16(18)24-4)19(23)26-11-17(22)21-9-12(2)6-13(3)10-21/h7-8,12-13H,5-6,9-11H2,1-4H3/t12-,13+
InChIKeyPHAJHMSCXUPVNQ-BETUJISGSA-N
MW383.87 g/mol
LogP3.41
Rot. Bonds6

About [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 7253798) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID7253798
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)cc1OC
InChIInChI=1S/C19H26ClNO5/c1-5-25-18-15(20)7-14(8-16(18)24-4)19(23)26-11-17(22)21-9-12(2)6-13(3)10-21/h7-8,12-13H,5-6,9-11H2,1-4H3/t12-,13+
InChIKeyPHAJHMSCXUPVNQ-BETUJISGSA-N
XLogP3.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate with MolForge

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Related Compounds

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125410
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654353
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 11892412
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 18104097
(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55324785
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7684029
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515943
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515940
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7648176

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (CID 7253798) is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)cc1OC.
What is the InChIKey of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is PHAJHMSCXUPVNQ-BETUJISGSA-N. The full InChI is InChI=1S/C19H26ClNO5/c1-5-25-18-15(20)7-14(8-16(18)24-4)19(23)26-11-17(22)21-9-12(2)6-13(3)10-21/h7-8,12-13H,5-6,9-11H2,1-4H3/t12-,13+.
What are the key properties of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 383.87 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7253798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).