ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate

C13H21NO4 — CID 134994119

IUPACethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate
SMILESCCOC(=O)C[C@H](C[N+](=O)[O-])[C@@]1(C)CCC=C1C
InChIInChI=1S/C13H21NO4/c1-4-18-12(15)8-11(9-14(16)17)13(3)7-5-6-10(13)2/h6,11H,4-5,7-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyUTLPWGDDBWWNEB-YPMHNXCESA-N
MW255.31 g/mol
LogP2.58
Rot. Bonds6

About ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate

ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate (PubChem CID 134994119) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate
PubChem CID134994119
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate
SMILESCCOC(=O)C[C@H](C[N+](=O)[O-])[C@@]1(C)CCC=C1C
InChIInChI=1S/C13H21NO4/c1-4-18-12(15)8-11(9-14(16)17)13(3)7-5-6-10(13)2/h6,11H,4-5,7-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyUTLPWGDDBWWNEB-YPMHNXCESA-N
XLogP2.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate?
The IUPAC name of ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate (CID 134994119) is ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate.
What is the SMILES notation for ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate?
The canonical SMILES for ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate is CCOC(=O)C[C@H](C[N+](=O)[O-])[C@@]1(C)CCC=C1C.
What is the InChIKey of ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate?
The InChIKey is UTLPWGDDBWWNEB-YPMHNXCESA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-18-12(15)8-11(9-14(16)17)13(3)7-5-6-10(13)2/h6,11H,4-5,7-9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate?
ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate has a molecular weight of 255.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate is sourced from PubChem (CID 134994119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).