methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate

C13H21NO2 — CID 79896067

IUPACmethyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCCC2CCCCC21
InChIInChI=1S/C13H21NO2/c1-16-13(15)8-10-14-9-4-6-11-5-2-3-7-12(11)14/h8,10-12H,2-7,9H2,1H3
InChIKeyXLUYVCOGMVCLSN-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.33
Rot. Bonds2

About methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate

methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate (PubChem CID 79896067) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate
PubChem CID79896067
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCCC2CCCCC21
InChIInChI=1S/C13H21NO2/c1-16-13(15)8-10-14-9-4-6-11-5-2-3-7-12(11)14/h8,10-12H,2-7,9H2,1H3
InChIKeyXLUYVCOGMVCLSN-UHFFFAOYSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate with MolForge

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Related Compounds

methyl 3-(2-methylazepan-1-yl)prop-2-enoate
CID 79897147
tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate
CID 139730431
3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde
CID 64992279
methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate
CID 102782152
ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
CID 80549116
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
CID 107507157
methyl 3-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enoate
CID 79897203
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate
CID 65320590
methyl 2-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]acetate
CID 123254260
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
CID 79895984

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate (CID 79896067) is methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate is COC(=O)C=CN1CCCC2CCCCC21.
What is the InChIKey of methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate?
The InChIKey is XLUYVCOGMVCLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-16-13(15)8-10-14-9-4-6-11-5-2-3-7-12(11)14/h8,10-12H,2-7,9H2,1H3.
What are the key properties of methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate?
methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate has a molecular weight of 223.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate is sourced from PubChem (CID 79896067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).