3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid

C12H17NO4 — CID 167719193

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2C=CC2C1C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-6-7-4-5-8(7)9(13)10(14)15/h4-5,7-9H,6H2,1-3H3,(H,14,15)
InChIKeyJGGRELDRGFJQQY-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.49
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid (PubChem CID 167719193) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid
PubChem CID167719193
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2C=CC2C1C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-6-7-4-5-8(7)9(13)10(14)15/h4-5,7-9H,6H2,1-3H3,(H,14,15)
InChIKeyJGGRELDRGFJQQY-UHFFFAOYSA-N
XLogP1.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Boc-(R)-alpha-allyl-Pro-OH
CID 2761958
1-[(Tert-butoxy)carbonyl]-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid
CID 4607339
Boc-(S)-alpha-allyl-Pro-OH
CID 7145647
2-[(Tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 21307302
(2s,3s)-N-boc-3-allylproline
CID 10562963
(2s,3r)-N-(t-butyloxycarbonyl)-3-allylproline methyl ester
CID 10659599
(2S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66922304
(2S)-4-ethylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67386721
(2R,3S)-1-(tert-Butoxycarbonyl)-3-vinylpyrrolidine-2-carboxylic acid
CID 102266656
(2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 18446445
4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 69468658
(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid
CID 141111367

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid (CID 167719193) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid is CC(C)(C)OC(=O)N1CC2C=CC2C1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid?
The InChIKey is JGGRELDRGFJQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-6-7-4-5-8(7)9(13)10(14)15/h4-5,7-9H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid is sourced from PubChem (CID 167719193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).