methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate

C12H17NO2 — CID 143103898

IUPACmethyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate
SMILESCNC1=CCC=C(CCC(=O)OC)C=C1
InChIInChI=1S/C12H17NO2/c1-13-11-5-3-4-10(6-8-11)7-9-12(14)15-2/h4-6,8,13H,3,7,9H2,1-2H3
InChIKeyCYQDXWCQLQAVIR-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.93
Rot. Bonds4

About methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate

methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate (PubChem CID 143103898) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate
PubChem CID143103898
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate
SMILESCNC1=CCC=C(CCC(=O)OC)C=C1
InChIInChI=1S/C12H17NO2/c1-13-11-5-3-4-10(6-8-11)7-9-12(14)15-2/h4-6,8,13H,3,7,9H2,1-2H3
InChIKeyCYQDXWCQLQAVIR-UHFFFAOYSA-N
XLogP1.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate
CID 175180535
methyl 3-(cyclopropen-1-yl)propanoate
CID 159965335
methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate
CID 142891674
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
methyl 3-(4-hydroxycyclopenten-1-yl)propanoate
CID 53243234
4-(3-oxobutyl)cyclohexa-2,4-dien-1-one
CID 18323518
methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate
CID 606437
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
methyl 3-(5-ethyl-6-oxocyclohexen-1-yl)propanoate
CID 71398866
methyl 3-(5-hydroxycyclohexen-1-yl)propanoate
CID 68828227
methyl 2-(5-trimethylsilylcyclopenta-1,4-dien-1-yl)acetate
CID 91203466

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate?
The IUPAC name of methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate (CID 143103898) is methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate is CNC1=CCC=C(CCC(=O)OC)C=C1.
What is the InChIKey of methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate?
The InChIKey is CYQDXWCQLQAVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-13-11-5-3-4-10(6-8-11)7-9-12(14)15-2/h4-6,8,13H,3,7,9H2,1-2H3.
What are the key properties of methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate?
methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate has a molecular weight of 207.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate is sourced from PubChem (CID 143103898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).