methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate

C12H19NO3 — CID 63564809

IUPACmethyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CC1=CCCCC1
InChIInChI=1S/C12H19NO3/c1-9(12(15)16-2)13-11(14)8-10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3,(H,13,14)
InChIKeyOUBKVDRMUTZKFK-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.55
Rot. Bonds4

About methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate

methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate (PubChem CID 63564809) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate
PubChem CID63564809
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CC1=CCCCC1
InChIInChI=1S/C12H19NO3/c1-9(12(15)16-2)13-11(14)8-10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3,(H,13,14)
InChIKeyOUBKVDRMUTZKFK-UHFFFAOYSA-N
XLogP1.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 104964499
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
methyl 2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]propanoate
CID 60645922
2-(cyclohexen-1-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798785
1-(cycloocten-1-yl)-3-methylbutan-2-one
CID 147027331
N-(2-aminoethyl)-2-(cyclohexen-1-yl)acetamide
CID 63564998
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60638078
methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate
CID 3551359
N-(2-aminocyclopropyl)-2-(cyclohexen-1-yl)acetamide
CID 63563093
N-[3-(aminomethyl)pentan-3-yl]-2-(cyclohexen-1-yl)acetamide
CID 63886786
1-(cyclohexen-1-yl)-5-methoxy-3-methylpentan-2-one
CID 116659751
1-(cyclohexen-1-yl)-3-methylpentan-2-one
CID 116659851

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate (CID 63564809) is methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate is COC(=O)C(C)NC(=O)CC1=CCCCC1.
What is the InChIKey of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate?
The InChIKey is OUBKVDRMUTZKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(12(15)16-2)13-11(14)8-10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate?
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate has a molecular weight of 225.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 63564809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).