methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate

C13H22N2O3 — CID 78920485

IUPACmethyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate
SMILESC=CCNC(=O)C(C)N1CCCC(C(=O)OC)C1
InChIInChI=1S/C13H22N2O3/c1-4-7-14-12(16)10(2)15-8-5-6-11(9-15)13(17)18-3/h4,10-11H,1,5-9H2,2-3H3,(H,14,16)
InChIKeyYUFHEIKHWJDVDJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.56
Rot. Bonds5

About methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate

methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate (PubChem CID 78920485) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate
PubChem CID78920485
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate
SMILESC=CCNC(=O)C(C)N1CCCC(C(=O)OC)C1
InChIInChI=1S/C13H22N2O3/c1-4-7-14-12(16)10(2)15-8-5-6-11(9-15)13(17)18-3/h4,10-11H,1,5-9H2,2-3H3,(H,14,16)
InChIKeyYUFHEIKHWJDVDJ-UHFFFAOYSA-N
XLogP0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate
CID 60676295
methyl 1-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 78921832
methyl 1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 78920649
methyl (3S)-1-[1-(methylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 79037827
methyl (3S)-1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]piperidine-3-carboxylate
CID 79038248
methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 78920382
methyl 1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 78920334
1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-4-carboxylic acid
CID 43385844
N-(6-methyl-2-pyridinyl)-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxamide
CID 87021578
oxalic acid;2-(4-piperidin-1-ylpiperidin-1-yl)-N-prop-2-enylpropanamide
CID 171668900
ethyl (3R)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 81338323
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-prop-2-enylpropanamide
CID 63267346

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate (CID 78920485) is methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate is C=CCNC(=O)C(C)N1CCCC(C(=O)OC)C1.
What is the InChIKey of methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate?
The InChIKey is YUFHEIKHWJDVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-7-14-12(16)10(2)15-8-5-6-11(9-15)13(17)18-3/h4,10-11H,1,5-9H2,2-3H3,(H,14,16).
What are the key properties of methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate?
methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 78920485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).