benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate

C15H20N2O4 — CID 142090291

IUPACbenzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate
SMILESCC[C@H]1CCC([N+](=O)[O-])CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-2-13-8-9-14(17(19)20)10-16(13)15(18)21-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14?/m0/s1
InChIKeyNRVDGJALKKSMER-LSLKUGRBSA-N
MW292.33 g/mol
LogP2.84
Rot. Bonds4

About benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate

benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate (PubChem CID 142090291) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate
PubChem CID142090291
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namebenzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate
SMILESCC[C@H]1CCC([N+](=O)[O-])CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-2-13-8-9-14(17(19)20)10-16(13)15(18)21-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14?/m0/s1
InChIKeyNRVDGJALKKSMER-LSLKUGRBSA-N
XLogP2.84
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.84
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

1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
benzyl 2-nitropiperidine-1-carboxylate
CID 69325124
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (2R,5S)-5-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 124523421
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate (CID 142090291) is benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate is CC[C@H]1CCC([N+](=O)[O-])CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate?
The InChIKey is NRVDGJALKKSMER-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-13-8-9-14(17(19)20)10-16(13)15(18)21-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14?/m0/s1.
What are the key properties of benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate?
benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate is sourced from PubChem (CID 142090291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).