methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate

C12H20N2O5 — CID 174653430

IUPACmethyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C(C)N1CCCC(N)(C(=O)OC)C1=O
InChIInChI=1S/C12H20N2O5/c1-4-19-9(15)8(2)14-7-5-6-12(13,10(14)16)11(17)18-3/h8H,4-7,13H2,1-3H3
InChIKeyAUJWERJUMRFCTC-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.57
Rot. Bonds4

About methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate

methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate (PubChem CID 174653430) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate
PubChem CID174653430
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Namemethyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C(C)N1CCCC(N)(C(=O)OC)C1=O
InChIInChI=1S/C12H20N2O5/c1-4-19-9(15)8(2)14-7-5-6-12(13,10(14)16)11(17)18-3/h8H,4-7,13H2,1-3H3
InChIKeyAUJWERJUMRFCTC-UHFFFAOYSA-N
XLogP-0.57
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(1-carbamoylethyl)piperidine-3-carboxylate
CID 45794528
Ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate
CID 162548234
Diethyl 2-acetamido-2-[3-(dimethylamino)propyl]propanedioate
CID 18975848
1-O-tert-butyl 3-O-methyl 3-(methylamino)piperidine-1,3-dicarboxylate
CID 21303807
Diethyl 2-acetamido-2-(3-morpholin-4-ylpropyl)propanedioate
CID 23206147
Tert-butyl 3-amino-1-methyl-2-oxopiperidine-3-carboxylate
CID 69177066
propan-2-yl (2S)-4-(3-ethoxy-3-oxopropyl)-1-methyl-3-oxo-2-piperidin-4-ylpiperazine-2-carboxylate
CID 70067111
Ethyl 3-amino-2-oxopiperidine-3-carboxylate
CID 101481418
ethyl (3R)-1-[2-(cyclopentylamino)-2-oxoacetyl]piperidine-3-carboxylate
CID 138480045
methyl (3R)-3-amino-1-[(2S)-2-aminopropanoyl]piperidine-3-carboxylate
CID 139543943
(3R)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 139543969
Methyl 2-amino-4-methyl-2-(morpholine-4-carbonyl)pentanoate
CID 141556916

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate (CID 174653430) is methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate is CCOC(=O)C(C)N1CCCC(N)(C(=O)OC)C1=O.
What is the InChIKey of methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate?
The InChIKey is AUJWERJUMRFCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-4-19-9(15)8(2)14-7-5-6-12(13,10(14)16)11(17)18-3/h8H,4-7,13H2,1-3H3.
What are the key properties of methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate?
methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(1-ethoxy-1-oxopropan-2-yl)-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 174653430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).