3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid

C17H25NO4 — CID 67197966

IUPAC3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2[C@H]1C=CC21CCC1
InChIInChI=1S/C17H25NO4/c1-15(2,3)13(14(19)20)17(10-18(21)22)9-12-11(17)5-8-16(12)6-4-7-16/h5,8,11-13H,4,6-7,9-10H2,1-3H3,(H,19,20)/t11-,12+,13?,17+/m1/s1
InChIKeyNZAXQKKCNUTRHB-IQTUSZRKSA-N
MW307.39 g/mol
LogP3.37
Rot. Bonds4

About 3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid

3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid (PubChem CID 67197966) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid
PubChem CID67197966
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2[C@H]1C=CC21CCC1
InChIInChI=1S/C17H25NO4/c1-15(2,3)13(14(19)20)17(10-18(21)22)9-12-11(17)5-8-16(12)6-4-7-16/h5,8,11-13H,4,6-7,9-10H2,1-3H3,(H,19,20)/t11-,12+,13?,17+/m1/s1
InChIKeyNZAXQKKCNUTRHB-IQTUSZRKSA-N
XLogP3.37
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid (CID 67197966) is 3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid is CC(C)(C)C(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2[C@H]1C=CC21CCC1.
What is the InChIKey of 3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid?
The InChIKey is NZAXQKKCNUTRHB-IQTUSZRKSA-N. The full InChI is InChI=1S/C17H25NO4/c1-15(2,3)13(14(19)20)17(10-18(21)22)9-12-11(17)5-8-16(12)6-4-7-16/h5,8,11-13H,4,6-7,9-10H2,1-3H3,(H,19,20)/t11-,12+,13?,17+/m1/s1.
What are the key properties of 3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid?
3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid is sourced from PubChem (CID 67197966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).