ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate

C16H19NO5 — CID 122367863

IUPACethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate
SMILESCCOC(=O)C(O)(C[N+](=O)[O-])C1=CCC(c2ccccc2)C1
InChIInChI=1S/C16H19NO5/c1-2-22-15(18)16(19,11-17(20)21)14-9-8-13(10-14)12-6-4-3-5-7-12/h3-7,9,13,19H,2,8,10-11H2,1H3
InChIKeyAWKJYBDMSBJATN-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.06
Rot. Bonds6

About ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate

ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate (PubChem CID 122367863) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate
PubChem CID122367863
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate
SMILESCCOC(=O)C(O)(C[N+](=O)[O-])C1=CCC(c2ccccc2)C1
InChIInChI=1S/C16H19NO5/c1-2-22-15(18)16(19,11-17(20)21)14-9-8-13(10-14)12-6-4-3-5-7-12/h3-7,9,13,19H,2,8,10-11H2,1H3
InChIKeyAWKJYBDMSBJATN-UHFFFAOYSA-N
XLogP2.06
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
ethyl (2R)-2-hydroxy-2-(4-methylsulfanylphenyl)-3-nitropropanoate
CID 101389559
ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate
CID 135017611
ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
CID 167441467
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate
CID 165494415
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
ethyl 2-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-ylsulfanyl-3-nitropropanoate
CID 135001127
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate?
The IUPAC name of ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate (CID 122367863) is ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate?
The canonical SMILES for ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate is CCOC(=O)C(O)(C[N+](=O)[O-])C1=CCC(c2ccccc2)C1.
What is the InChIKey of ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate?
The InChIKey is AWKJYBDMSBJATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-2-22-15(18)16(19,11-17(20)21)14-9-8-13(10-14)12-6-4-3-5-7-12/h3-7,9,13,19H,2,8,10-11H2,1H3.
What are the key properties of ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate?
ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate has a molecular weight of 305.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate is sourced from PubChem (CID 122367863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).