methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate

C14H16N2O5 — CID 2712348

IUPACmethyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O5/c1-21-14(18)12-4-2-3-9-15(12)13(17)10-5-7-11(8-6-10)16(19)20/h5-8,12H,2-4,9H2,1H3/t12-/m0/s1
InChIKeyCTTJNXYJPRENFI-LBPRGKRZSA-N
MW292.29 g/mol
LogP1.76
Rot. Bonds3

About methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate

methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate (PubChem CID 2712348) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
PubChem CID2712348
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O5/c1-21-14(18)12-4-2-3-9-15(12)13(17)10-5-7-11(8-6-10)16(19)20/h5-8,12H,2-4,9H2,1H3/t12-/m0/s1
InChIKeyCTTJNXYJPRENFI-LBPRGKRZSA-N
XLogP1.76
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.76
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'}

Analyze methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
methyl 1-[4-(hydroxymethyl)benzoyl]piperidine-2-carboxylate
CID 115535703
methyl (2R)-1-[4-(trifluoromethyl)benzoyl]piperidine-2-carboxylate
CID 25465302
methyl 1-[4-(methoxymethyl)benzoyl]piperidine-2-carboxylate
CID 115280090
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
methyl 1-(5-nitrofuran-2-carbonyl)piperidine-2-carboxylate
CID 115280144
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90349211
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl (2R)-1-(4-hydroxy-3-methylbenzoyl)piperidine-2-carboxylate
CID 103957429
methyl (2R)-1-(pyridazine-4-carbonyl)piperidine-2-carboxylate
CID 103867070
methyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627850
methyl (2R)-1-(6-bromopyridine-3-carbonyl)piperidine-2-carboxylate
CID 79833179

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate (CID 2712348) is methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate?
The InChIKey is CTTJNXYJPRENFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-14(18)12-4-2-3-9-15(12)13(17)10-5-7-11(8-6-10)16(19)20/h5-8,12H,2-4,9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate?
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate is sourced from PubChem (CID 2712348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).