ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate

C12H23N3O3 — CID 114503628

IUPACethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NC1CCN(C)CC1C
InChIInChI=1S/C12H23N3O3/c1-4-18-12(17)10(13)11(16)14-9-5-6-15(3)7-8(9)2/h8-10H,4-7,13H2,1-3H3,(H,14,16)
InChIKeyFXMDGPVJPIWTHE-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.67
Rot. Bonds4

About ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate

ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate (PubChem CID 114503628) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate
PubChem CID114503628
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nameethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NC1CCN(C)CC1C
InChIInChI=1S/C12H23N3O3/c1-4-18-12(17)10(13)11(16)14-9-5-6-15(3)7-8(9)2/h8-10H,4-7,13H2,1-3H3,(H,14,16)
InChIKeyFXMDGPVJPIWTHE-UHFFFAOYSA-N
XLogP-0.67
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(1,3-dimethylpiperidin-4-yl)butanamide
CID 103814191
ethyl 2-[(1,3-dimethylpiperidin-4-yl)amino]propanoate
CID 115649950
2-hydroxyethyl N-(1,3-dimethylpiperidin-4-yl)carbamate
CID 114506096
methyl 2-[(1,3-dimethylpiperidin-4-yl)amino]butanoate
CID 114503255
2-carbamothioyl-N-(1,3-dimethylpiperidin-4-yl)-2-ethylbutanamide
CID 114504046
2-chloro-N-[(1,3-dimethylpiperidin-4-yl)carbamoyl]propanamide
CID 114505682
N-(1,3-dimethylpiperidin-4-yl)-2-piperidin-4-ylacetamide
CID 113267502
3-amino-N-(1,3-dimethylpiperidin-4-yl)-3-phenylpropanamide
CID 115748935
N-(1,3-dimethylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 115598650
N-(1,3-dimethylpiperidin-4-yl)-3-phenyl-2-sulfanylpropanamide
CID 107036327
2-(1-aminocyclopentyl)-N-(1,3-dimethylpiperidin-4-yl)acetamide
CID 114503698
methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate
CID 103268568

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate (CID 114503628) is ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)NC1CCN(C)CC1C.
What is the InChIKey of ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate?
The InChIKey is FXMDGPVJPIWTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-4-18-12(17)10(13)11(16)14-9-5-6-15(3)7-8(9)2/h8-10H,4-7,13H2,1-3H3,(H,14,16).
What are the key properties of ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate?
ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate has a molecular weight of 257.33 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(1,3-dimethylpiperidin-4-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 114503628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).