2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid

C16H27NO2 — CID 66696941

IUPAC2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCCC1=C[C@@H]2[C@@H](C1)C[C@]2(CN)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H27NO2/c1-5-10-6-11-8-16(9-17,12(11)7-10)13(14(18)19)15(2,3)4/h7,11-13H,5-6,8-9,17H2,1-4H3,(H,18,19)/t11-,12+,13?,16+/m0/s1
InChIKeyRRUATIWNUPASCT-SZJPGTGFSA-N
MW265.40 g/mol
LogP3.05
Rot. Bonds4

About 2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid

2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (PubChem CID 66696941) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
PubChem CID66696941
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCCC1=C[C@@H]2[C@@H](C1)C[C@]2(CN)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H27NO2/c1-5-10-6-11-8-16(9-17,12(11)7-10)13(14(18)19)15(2,3)4/h7,11-13H,5-6,8-9,17H2,1-4H3,(H,18,19)/t11-,12+,13?,16+/m0/s1
InChIKeyRRUATIWNUPASCT-SZJPGTGFSA-N
XLogP3.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (CID 66696941) is 2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is CCC1=C[C@@H]2[C@@H](C1)C[C@]2(CN)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The InChIKey is RRUATIWNUPASCT-SZJPGTGFSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-10-6-11-8-16(9-17,12(11)7-10)13(14(18)19)15(2,3)4/h7,11-13H,5-6,8-9,17H2,1-4H3,(H,18,19)/t11-,12+,13?,16+/m0/s1.
What are the key properties of 2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid has a molecular weight of 265.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66696941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).