methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate

C16H16N2O5 — CID 25155766

IUPACmethyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(C#N)cc2)[C@H]1C=O
InChIInChI=1S/C16H16N2O5/c1-23-15(20)7-12-6-14(18(21)22)16(13(12)9-19)11-4-2-10(8-17)3-5-11/h2-5,9,12-14,16H,6-7H2,1H3/t12-,13-,14+,16+/m0/s1
InChIKeyHCYWZYZLAHQIRQ-TTZDDIAXSA-N
MW316.31 g/mol
LogP1.69
Rot. Bonds5

About methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate

methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate (PubChem CID 25155766) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate
PubChem CID25155766
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(C#N)cc2)[C@H]1C=O
InChIInChI=1S/C16H16N2O5/c1-23-15(20)7-12-6-14(18(21)22)16(13(12)9-19)11-4-2-10(8-17)3-5-11/h2-5,9,12-14,16H,6-7H2,1H3/t12-,13-,14+,16+/m0/s1
InChIKeyHCYWZYZLAHQIRQ-TTZDDIAXSA-N
XLogP1.69
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate
CID 134846251
ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate
CID 102081197
dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate
CID 154713553
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 164677207
tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
CID 68666088
ethyl 2-[(1R,2S,3R,4R)-3-(4-fluorophenyl)-4-formyl-2-nitrocyclopentyl]acetate
CID 102428641
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 22856553
methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
CID 166439618
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389
methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate
CID 139746826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate (CID 25155766) is methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate is COC(=O)C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(C#N)cc2)[C@H]1C=O.
What is the InChIKey of methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate?
The InChIKey is HCYWZYZLAHQIRQ-TTZDDIAXSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-23-15(20)7-12-6-14(18(21)22)16(13(12)9-19)11-4-2-10(8-17)3-5-11/h2-5,9,12-14,16H,6-7H2,1H3/t12-,13-,14+,16+/m0/s1.
What are the key properties of methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate?
methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate has a molecular weight of 316.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate is sourced from PubChem (CID 25155766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).