ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate

C17H22N2O5 — CID 71231421

IUPACethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-2-24-17(21)15-9-5-6-12-18(15)16(20)11-10-13-7-3-4-8-14(13)19(22)23/h3-4,7-8,15H,2,5-6,9-12H2,1H3/t15-/m1/s1
InChIKeyHOFKMRCDHONGPR-OAHLLOKOSA-N
MW334.37 g/mol
LogP2.47
Rot. Bonds6

About ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate

ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate (PubChem CID 71231421) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate
PubChem CID71231421
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-2-24-17(21)15-9-5-6-12-18(15)16(20)11-10-13-7-3-4-8-14(13)19(22)23/h3-4,7-8,15H,2,5-6,9-12H2,1H3/t15-/m1/s1
InChIKeyHOFKMRCDHONGPR-OAHLLOKOSA-N
XLogP2.47
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate (CID 71231421) is ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1C(=O)CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate?
The InChIKey is HOFKMRCDHONGPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-2-24-17(21)15-9-5-6-12-18(15)16(20)11-10-13-7-3-4-8-14(13)19(22)23/h3-4,7-8,15H,2,5-6,9-12H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate?
ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[3-(2-nitrophenyl)propanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 71231421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).