methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate

C15H23NO3 — CID 43404648

IUPACmethyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C15H23NO3/c1-19-14(17)5-3-2-4-8-16-15(18)13-10-11-6-7-12(13)9-11/h6-7,11-13H,2-5,8-10H2,1H3,(H,16,18)
InChIKeyFIOHWKUQFJZZEF-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.05
Rot. Bonds7

About methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate

methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate (PubChem CID 43404648) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate
PubChem CID43404648
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C15H23NO3/c1-19-14(17)5-3-2-4-8-16-15(18)13-10-11-6-7-12(13)9-11/h6-7,11-13H,2-5,8-10H2,1H3,(H,16,18)
InChIKeyFIOHWKUQFJZZEF-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
CID 95358495
N-(6-oxohexyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 145444587
methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate
CID 12518153
N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 103758684
4-[[1-[6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoyl]-4-methylpiperidin-4-yl]methoxy]-4-oxobutanoic acid
CID 134168457
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786584
methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate
CID 103491118
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
N-(4-dimethylphosphanyl-4-methylphosphanylbutyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167178973
methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate
CID 60782530
(1R,2S,4S)-N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124855758
(1R,2S,4S)-N-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124855759

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate?
The IUPAC name of methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate (CID 43404648) is methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate.
What is the SMILES notation for methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate?
The canonical SMILES for methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate is COC(=O)CCCCCNC(=O)C1CC2C=CC1C2.
What is the InChIKey of methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate?
The InChIKey is FIOHWKUQFJZZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-19-14(17)5-3-2-4-8-16-15(18)13-10-11-6-7-12(13)9-11/h6-7,11-13H,2-5,8-10H2,1H3,(H,16,18).
What are the key properties of methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate?
methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate has a molecular weight of 265.35 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate is sourced from PubChem (CID 43404648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).