ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate

C16H19NO5 — CID 102577776

IUPACethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@H]1C=O
InChIInChI=1S/C16H19NO5/c1-2-22-15(19)9-12-8-14(17(20)21)16(13(12)10-18)11-6-4-3-5-7-11/h3-7,10,12-14,16H,2,8-9H2,1H3/t12-,13-,14+,16+/m0/s1
InChIKeyAOOUTKNGWVFIMG-TTZDDIAXSA-N
MW305.33 g/mol
LogP2.20
Rot. Bonds6

About ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate

ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate (PubChem CID 102577776) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate
PubChem CID102577776
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@H]1C=O
InChIInChI=1S/C16H19NO5/c1-2-22-15(19)9-12-8-14(17(20)21)16(13(12)10-18)11-6-4-3-5-7-11/h3-7,10,12-14,16H,2,8-9H2,1H3/t12-,13-,14+,16+/m0/s1
InChIKeyAOOUTKNGWVFIMG-TTZDDIAXSA-N
XLogP2.20
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate
CID 25155766
ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate
CID 102428641
ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
CID 14810116
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate
CID 132532994
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
tetrakis(ethyl 2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetate);tetrakis(2-[3-hydroxy-2-(4-methylphenyl)cyclopentyl]acetic acid)
CID 159686350
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
CID 55999838
1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid
CID 68774470
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
CID 132533004
N-(2-ethoxy-2-oxoethyl)-1-phenylmethanimine oxide
CID 6111601
ethyl 2-[(2S,4S,6R)-4-hydroxy-6-phenyloxan-2-yl]acetate
CID 101247662

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate (CID 102577776) is ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate is CCOC(=O)C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate?
The InChIKey is AOOUTKNGWVFIMG-TTZDDIAXSA-N. The full InChI is InChI=1S/C16H19NO5/c1-2-22-15(19)9-12-8-14(17(20)21)16(13(12)10-18)11-6-4-3-5-7-11/h3-7,10,12-14,16H,2,8-9H2,1H3/t12-,13-,14+,16+/m0/s1.
What are the key properties of ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate?
ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate has a molecular weight of 305.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate is sourced from PubChem (CID 102577776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).