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

C19H29NO4 — CID 67201548

IUPAC2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2CC(C3CCCC3)=C[C@@H]21
InChIInChI=1S/C19H29NO4/c1-18(2,3)16(17(21)22)19(11-20(23)24)10-14-8-13(9-15(14)19)12-6-4-5-7-12/h9,12,14-16H,4-8,10-11H2,1-3H3,(H,21,22)/t14-,15+,16?,19+/m1/s1
InChIKeyWTRNEDIBHIFZGB-CTZHQLGESA-N
MW335.44 g/mol
LogP4.15
Rot. Bonds5

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

2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (PubChem CID 67201548) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
PubChem CID67201548
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2CC(C3CCCC3)=C[C@@H]21
InChIInChI=1S/C19H29NO4/c1-18(2,3)16(17(21)22)19(11-20(23)24)10-14-8-13(9-15(14)19)12-6-4-5-7-12/h9,12,14-16H,4-8,10-11H2,1-3H3,(H,21,22)/t14-,15+,16?,19+/m1/s1
InChIKeyWTRNEDIBHIFZGB-CTZHQLGESA-N
XLogP4.15
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.15
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 2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (CID 67201548) is 2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2CC(C3CCCC3)=C[C@@H]21.
What is the InChIKey of 2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The InChIKey is WTRNEDIBHIFZGB-CTZHQLGESA-N. The full InChI is InChI=1S/C19H29NO4/c1-18(2,3)16(17(21)22)19(11-20(23)24)10-14-8-13(9-15(14)19)12-6-4-5-7-12/h9,12,14-16H,4-8,10-11H2,1-3H3,(H,21,22)/t14-,15+,16?,19+/m1/s1.
What are the key properties of 2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid has a molecular weight of 335.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67201548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).