ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate

C13H23N2O5+ — CID 8772981

IUPACethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@H](C)C(=O)NC(=O)OC)CC1
InChIInChI=1S/C13H22N2O5/c1-4-20-12(17)10-5-7-15(8-6-10)9(2)11(16)14-13(18)19-3/h9-10H,4-8H2,1-3H3,(H,14,16,18)/p+1/t9-/m1/s1
InChIKeyJMXDPLCEJPIGEU-SECBINFHSA-O
MW287.34 g/mol
LogP-0.88
Rot. Bonds4

About ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate (PubChem CID 8772981) has the molecular formula C13H23N2O5+ and a molecular weight of 287.34 g/mol. Its IUPAC name is ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
PubChem CID8772981
Molecular FormulaC13H23N2O5+
Molecular Weight287.34 g/mol
Exact Mass287.16
IUPAC Nameethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@H](C)C(=O)NC(=O)OC)CC1
InChIInChI=1S/C13H22N2O5/c1-4-20-12(17)10-5-7-15(8-6-10)9(2)11(16)14-13(18)19-3/h9-10H,4-8H2,1-3H3,(H,14,16,18)/p+1/t9-/m1/s1
InChIKeyJMXDPLCEJPIGEU-SECBINFHSA-O
XLogP-0.88
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931188
methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate
CID 8754628
ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444818
methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8754462
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432
ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
CID 62401052
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate
CID 107904147
ethyl 4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxylate
CID 62401631
ethyl 1-(1-methoxy-1-oxopropan-2-yl)piperidine-4-carboxylate
CID 47016252
ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931364
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate (CID 8772981) is ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+]([C@H](C)C(=O)NC(=O)OC)CC1.
What is the InChIKey of ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is JMXDPLCEJPIGEU-SECBINFHSA-O. The full InChI is InChI=1S/C13H22N2O5/c1-4-20-12(17)10-5-7-15(8-6-10)9(2)11(16)14-13(18)19-3/h9-10H,4-8H2,1-3H3,(H,14,16,18)/p+1/t9-/m1/s1.
What are the key properties of ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 287.34 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8772981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).