(2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid

C22H28N2O8 — CID 53354511

IUPAC(2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
SMILESCC(C)(COC(=O)NCCc1ccc2c(c1)OCO2)C(=O)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C22H28N2O8/c1-22(2,18(25)19(26)24-10-4-3-5-15(24)20(27)28)12-30-21(29)23-9-8-14-6-7-16-17(11-14)32-13-31-16/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,23,29)(H,27,28)/t15-/m0/s1
InChIKeyYACCDFDSJWKLQM-HNNXBMFYSA-N
MW448.47 g/mol
LogP1.75
Rot. Bonds8

About (2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid

(2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid (PubChem CID 53354511) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is (2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
PubChem CID53354511
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name(2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
SMILESCC(C)(COC(=O)NCCc1ccc2c(c1)OCO2)C(=O)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C22H28N2O8/c1-22(2,18(25)19(26)24-10-4-3-5-15(24)20(27)28)12-30-21(29)23-9-8-14-6-7-16-17(11-14)32-13-31-16/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,23,29)(H,27,28)/t15-/m0/s1
InChIKeyYACCDFDSJWKLQM-HNNXBMFYSA-N
XLogP1.75
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119547884
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzoylpiperidine-4-carboxamide
CID 110615621
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-tert-butylsulfanylacetamide
CID 35371796
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid
CID 156719035
cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153991
1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane
CID 161095280
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
ethyl 4-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164644
(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 94878697

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid (CID 53354511) is (2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid is CC(C)(COC(=O)NCCc1ccc2c(c1)OCO2)C(=O)C(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
The InChIKey is YACCDFDSJWKLQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N2O8/c1-22(2,18(25)19(26)24-10-4-3-5-15(24)20(27)28)12-30-21(29)23-9-8-14-6-7-16-17(11-14)32-13-31-16/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,23,29)(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
(2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid has a molecular weight of 448.47 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 53354511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).