[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C16H19NO5 — CID 2556660

IUPAC[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H]1CCCCN1C(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO5/c1-11-4-2-3-7-17(11)15(18)9-20-16(19)12-5-6-13-14(8-12)22-10-21-13/h5-6,8,11H,2-4,7,9-10H2,1H3/t11-/m0/s1
InChIKeyGELYILOHSYOVFL-NSHDSACASA-N
MW305.33 g/mol
LogP1.97
Rot. Bonds3

About [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2556660) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2556660
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H]1CCCCN1C(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO5/c1-11-4-2-3-7-17(11)15(18)9-20-16(19)12-5-6-13-14(8-12)22-10-21-13/h5-6,8,11H,2-4,7,9-10H2,1H3/t11-/m0/s1
InChIKeyGELYILOHSYOVFL-NSHDSACASA-N
XLogP1.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580080
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392624
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491169
methyl 1-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 8012185
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973357
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201296
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 2582023
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678609
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641376
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553647
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4533666

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2556660) is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is C[C@H]1CCCCN1C(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is GELYILOHSYOVFL-NSHDSACASA-N. The full InChI is InChI=1S/C16H19NO5/c1-11-4-2-3-7-17(11)15(18)9-20-16(19)12-5-6-13-14(8-12)22-10-21-13/h5-6,8,11H,2-4,7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2556660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).