ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate

C15H20N2O4 — CID 792370

IUPACethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H20N2O4/c1-2-21-15(18)13-6-4-8-16(11-13)10-12-5-3-7-14(9-12)17(19)20/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3/t13-/m0/s1
InChIKeyFQLARNHBJUNWLM-ZDUSSCGKSA-N
MW292.33 g/mol
LogP2.37
Rot. Bonds5

About ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate (PubChem CID 792370) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
PubChem CID792370
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Nameethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H20N2O4/c1-2-21-15(18)13-6-4-8-16(11-13)10-12-5-3-7-14(9-12)17(19)20/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3/t13-/m0/s1
InChIKeyFQLARNHBJUNWLM-ZDUSSCGKSA-N
XLogP2.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.37
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

3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate
CID 94434618
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
ethyl 1-[2-(3-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513289
ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532970

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate (CID 792370) is ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is FQLARNHBJUNWLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-21-15(18)13-6-4-8-16(11-13)10-12-5-3-7-14(9-12)17(19)20/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 792370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).