2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C16H24N2O4 — CID 118534718

IUPAC2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=CC2C(C1)CC2(CNC(=O)NCC(C)=O)CC(=O)O
InChIInChI=1S/C16H24N2O4/c1-3-11-4-12-6-16(7-14(20)21,13(12)5-11)9-18-15(22)17-8-10(2)19/h5,12-13H,3-4,6-9H2,1-2H3,(H,20,21)(H2,17,18,22)
InChIKeyBQAYABFWJUCAEB-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.71
Rot. Bonds7

About 2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 118534718) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID118534718
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=CC2C(C1)CC2(CNC(=O)NCC(C)=O)CC(=O)O
InChIInChI=1S/C16H24N2O4/c1-3-11-4-12-6-16(7-14(20)21,13(12)5-11)9-18-15(22)17-8-10(2)19/h5,12-13H,3-4,6-9H2,1-2H3,(H,20,21)(H2,17,18,22)
InChIKeyBQAYABFWJUCAEB-UHFFFAOYSA-N
XLogP1.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67171398
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118181361
2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 53235225
2-[(1R,5R,6R)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67172643
2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67172015
2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 158205687
tert-butyl 2-[(1S,5R,6R)-3-ethyl-6-[(hydroxyamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554292
2-[6-[[[4-[4-[18-[4-[4-[[6-(carboxymethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methylcarbamoylamino]butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutyl]carbamoylamino]methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 140941550
2-[(1R,5R,6R)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67172904
2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67171203
2-[(1S,5S,6S)-3-methyl-6-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67171216
2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide
CID 118181359

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 118534718) is 2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CCC1=CC2C(C1)CC2(CNC(=O)NCC(C)=O)CC(=O)O.
What is the InChIKey of 2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is BQAYABFWJUCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-3-11-4-12-6-16(7-14(20)21,13(12)5-11)9-18-15(22)17-8-10(2)19/h5,12-13H,3-4,6-9H2,1-2H3,(H,20,21)(H2,17,18,22).
What are the key properties of 2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 308.38 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 118534718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).