methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate

C15H18N2O4 — CID 91400636

IUPACmethyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCC(=C[N+](=O)[O-])N1Cc1ccccc1
InChIInChI=1S/C15H18N2O4/c1-21-15(18)14-9-5-8-13(11-17(19)20)16(14)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/t14-/m0/s1
InChIKeyZRCHNWBTYVVVRV-AWEZNQCLSA-N
MW290.32 g/mol
LogP2.33
Rot. Bonds4

About methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate

methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate (PubChem CID 91400636) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate
PubChem CID91400636
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCC(=C[N+](=O)[O-])N1Cc1ccccc1
InChIInChI=1S/C15H18N2O4/c1-21-15(18)14-9-5-8-13(11-17(19)20)16(14)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/t14-/m0/s1
InChIKeyZRCHNWBTYVVVRV-AWEZNQCLSA-N
XLogP2.33
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.33
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-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
methyl (2R,5E)-1-benzyl-5-phenacylidenepyrrolidine-2-carboxylate
CID 11695711
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10850187
tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
CID 11056641
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
(6S)-1-benzyl-6-propanoylpiperidin-2-one
CID 134835246
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate (CID 91400636) is methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate is COC(=O)[C@@H]1CCCC(=C[N+](=O)[O-])N1Cc1ccccc1.
What is the InChIKey of methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate?
The InChIKey is ZRCHNWBTYVVVRV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-21-15(18)14-9-5-8-13(11-17(19)20)16(14)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate?
methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate is sourced from PubChem (CID 91400636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).