methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate

C14H23NO3 — CID 63565005

IUPACmethyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)CC1=CCCCC1)C(C)C
InChIInChI=1S/C14H23NO3/c1-11(2)15(10-14(17)18-3)13(16)9-12-7-5-4-6-8-12/h7,11H,4-6,8-10H2,1-3H3
InChIKeyJIVUQCZEVHQBSI-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate

methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate (PubChem CID 63565005) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate
PubChem CID63565005
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)CC1=CCCCC1)C(C)C
InChIInChI=1S/C14H23NO3/c1-11(2)15(10-14(17)18-3)13(16)9-12-7-5-4-6-8-12/h7,11H,4-6,8-10H2,1-3H3
InChIKeyJIVUQCZEVHQBSI-UHFFFAOYSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
methyl 2-[[2-[4-(2-methylpropyl)phenyl]acetyl]-propan-2-ylamino]acetate
CID 78884649
methyl 3-[[2-(cyclohexen-1-yl)acetyl]-(2-methoxyethyl)amino]propanoate
CID 78959270
2-[[2-(cyclohexen-1-yl)acetyl]-methylamino]acetic acid
CID 63563829
methyl 2-[[2-(4-phenylphenyl)acetyl]-propan-2-ylamino]acetate
CID 78878003
1-(cycloocten-1-yl)-3-methylbutan-2-one
CID 147027331
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate
CID 63564809
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetate
CID 60766581
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
methyl 2-[[2-[4-(difluoromethoxy)phenyl]acetyl]-propan-2-ylamino]acetate
CID 78884783
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]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate (CID 63565005) is methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)CC1=CCCCC1)C(C)C.
What is the InChIKey of methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate?
The InChIKey is JIVUQCZEVHQBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-11(2)15(10-14(17)18-3)13(16)9-12-7-5-4-6-8-12/h7,11H,4-6,8-10H2,1-3H3.
What are the key properties of methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate?
methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate has a molecular weight of 253.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyclohexen-1-yl)acetyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 63565005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).