ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate

C15H18N2O5 — CID 7037159

IUPACethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H18N2O5/c1-2-22-15(19)12-6-4-8-16(10-12)14(18)11-5-3-7-13(9-11)17(20)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3/t12-/m1/s1
InChIKeyIANWPKUDMHXHRK-GFCCVEGCSA-N
MW306.32 g/mol
LogP2.01
Rot. Bonds4

About ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate

ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate (PubChem CID 7037159) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
PubChem CID7037159
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Nameethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H18N2O5/c1-2-22-15(19)12-6-4-8-16(10-12)14(18)11-5-3-7-13(9-11)17(20)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3/t12-/m1/s1
InChIKeyIANWPKUDMHXHRK-GFCCVEGCSA-N
XLogP2.01
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.01
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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Related Compounds

methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
ethyl 1-[2-(3-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513289
ethyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-3-carboxylate
CID 47005233
ethyl 1-[3-(diethylsulfamoyl)benzoyl]piperidine-3-carboxylate
CID 46684274
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
CID 110823502
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 31469286

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate (CID 7037159) is ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate?
The InChIKey is IANWPKUDMHXHRK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-2-22-15(19)12-6-4-8-16(10-12)14(18)11-5-3-7-13(9-11)17(20)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate?
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 7037159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).