ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate

C12H19NO5 — CID 70392122

IUPACethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C(C)[N+](=O)[O-]
InChIInChI=1S/C12H19NO5/c1-4-18-11(15)6-9-10(14)5-7(2)12(9)8(3)13(16)17/h7-9,12H,4-6H2,1-3H3/t7-,8?,9+,12+/m1/s1
InChIKeyXTSBHKQCNFHLPF-FKIWMHTNSA-N
MW257.29 g/mol
LogP1.45
Rot. Bonds5

About ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate

ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate (PubChem CID 70392122) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate
PubChem CID70392122
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nameethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C(C)[N+](=O)[O-]
InChIInChI=1S/C12H19NO5/c1-4-18-11(15)6-9-10(14)5-7(2)12(9)8(3)13(16)17/h7-9,12H,4-6H2,1-3H3/t7-,8?,9+,12+/m1/s1
InChIKeyXTSBHKQCNFHLPF-FKIWMHTNSA-N
XLogP1.45
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate (CID 70392122) is ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate is CCOC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C(C)[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate?
The InChIKey is XTSBHKQCNFHLPF-FKIWMHTNSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-18-11(15)6-9-10(14)5-7(2)12(9)8(3)13(16)17/h7-9,12H,4-6H2,1-3H3/t7-,8?,9+,12+/m1/s1.
What are the key properties of ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate?
ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate has a molecular weight of 257.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 70392122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).