benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate

C21H23NO4 — CID 135017103

IUPACbenzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@@H](Cc1ccccc1)[C@@H]1CCC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C21H23NO4/c23-21(26-15-17-10-5-2-6-11-17)19(14-16-8-3-1-4-9-16)18-12-7-13-20(18)22(24)25/h1-6,8-11,18-20H,7,12-15H2/t18-,19-,20+/m0/s1
InChIKeySNCVWBFEKZBPBV-SLFFLAALSA-N
MW353.42 g/mol
LogP4.03
Rot. Bonds7

About benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate

benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate (PubChem CID 135017103) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate
PubChem CID135017103
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@@H](Cc1ccccc1)[C@@H]1CCC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C21H23NO4/c23-21(26-15-17-10-5-2-6-11-17)19(14-16-8-3-1-4-9-16)18-12-7-13-20(18)22(24)25/h1-6,8-11,18-20H,7,12-15H2/t18-,19-,20+/m0/s1
InChIKeySNCVWBFEKZBPBV-SLFFLAALSA-N
XLogP4.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.03
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)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate
CID 135017267
benzyl (2S)-2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]-3-phenylpropanoate
CID 10958326
benzyl N-cyclohexyl-N-(nitromethyl)carbamate
CID 100967512
benzyl 2-nitropiperidine-1-carboxylate
CID 69325124
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105
dibenzyl 2-[(1S)-3-oxocyclopentyl]propanedioate
CID 12038066
benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
CID 174258999
CID 57142158
CID 57142158
benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
benzyl (2R,6S)-6-methylpiperidine-2-carboxylate
CID 788180

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate (CID 135017103) is benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate is O=C(OCc1ccccc1)[C@@H](Cc1ccccc1)[C@@H]1CCC[C@H]1[N+](=O)[O-].
What is the InChIKey of benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate?
The InChIKey is SNCVWBFEKZBPBV-SLFFLAALSA-N. The full InChI is InChI=1S/C21H23NO4/c23-21(26-15-17-10-5-2-6-11-17)19(14-16-8-3-1-4-9-16)18-12-7-13-20(18)22(24)25/h1-6,8-11,18-20H,7,12-15H2/t18-,19-,20+/m0/s1.
What are the key properties of benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate?
benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate has a molecular weight of 353.42 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate is sourced from PubChem (CID 135017103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).