ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate

C15H19NO4 — CID 135017267

IUPACethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate
SMILESCCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C15H19NO4/c1-2-20-15(17)14(11-7-4-3-5-8-11)12-9-6-10-13(12)16(18)19/h3-5,7-8,12-14H,2,6,9-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyPBJRQZXEQBMQLK-MCIONIFRSA-N
MW277.32 g/mol
LogP2.78
Rot. Bonds5

About ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate

ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate (PubChem CID 135017267) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate
PubChem CID135017267
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate
SMILESCCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C15H19NO4/c1-2-20-15(17)14(11-7-4-3-5-8-11)12-9-6-10-13(12)16(18)19/h3-5,7-8,12-14H,2,6,9-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyPBJRQZXEQBMQLK-MCIONIFRSA-N
XLogP2.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
ethyl 2-[cyclobutylmethyl(ethyl)amino]-2-phenylacetate
CID 107399619
ethyl 2-phenyl-2-(4-propan-2-ylpiperidin-1-yl)acetate
CID 106677310
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate
CID 132543955
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237
ethyl 2-amino-2-phenylacetate chloride
CID 3083657

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate?
The IUPAC name of ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate (CID 135017267) is ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate.
What is the SMILES notation for ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate?
The canonical SMILES for ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate is CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCC[C@H]1[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate?
The InChIKey is PBJRQZXEQBMQLK-MCIONIFRSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-20-15(17)14(11-7-4-3-5-8-11)12-9-6-10-13(12)16(18)19/h3-5,7-8,12-14H,2,6,9-10H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate?
ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate has a molecular weight of 277.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate is sourced from PubChem (CID 135017267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).