methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate

C16H18N2O4 — CID 123721274

IUPACmethyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate
SMILESCOC(=O)C(CC1=CCC(=O)CC1)NC(=O)c1cccnc1
InChIInChI=1S/C16H18N2O4/c1-22-16(21)14(9-11-4-6-13(19)7-5-11)18-15(20)12-3-2-8-17-10-12/h2-4,8,10,14H,5-7,9H2,1H3,(H,18,20)
InChIKeyGYPVTMDBNMVVLN-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.42
Rot. Bonds5

About methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate

methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 123721274) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate
PubChem CID123721274
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate
SMILESCOC(=O)C(CC1=CCC(=O)CC1)NC(=O)c1cccnc1
InChIInChI=1S/C16H18N2O4/c1-22-16(21)14(9-11-4-6-13(19)7-5-11)18-15(20)12-3-2-8-17-10-12/h2-4,8,10,14H,5-7,9H2,1H3,(H,18,20)
InChIKeyGYPVTMDBNMVVLN-UHFFFAOYSA-N
XLogP1.42
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate
CID 102573921
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
methyl 2-hydroxy-3-(pyridine-3-carbonylamino)propanoate
CID 103879213
tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 157344360
(2,6-dioxopiperidin-3-yl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate
CID 146089675
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate
CID 160752070
N-(4-amino-1-methoxybutan-2-yl)pyridine-3-carboxamide
CID 106152616
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid
CID 54245097

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate (CID 123721274) is methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate is COC(=O)C(CC1=CCC(=O)CC1)NC(=O)c1cccnc1.
What is the InChIKey of methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate?
The InChIKey is GYPVTMDBNMVVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-16(21)14(9-11-4-6-13(19)7-5-11)18-15(20)12-3-2-8-17-10-12/h2-4,8,10,14H,5-7,9H2,1H3,(H,18,20).
What are the key properties of methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate?
methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 302.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-oxocyclohexen-1-yl)-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 123721274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).