methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate

C15H19N3O5 — CID 95158874

IUPACmethyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NC(=O)c2cccc(C)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N3O5/c1-10-5-3-7-12(13(10)18(21)22)14(19)16-11-6-4-8-17(9-11)15(20)23-2/h3,5,7,11H,4,6,8-9H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeyXXFTXWGMPIHPSS-NSHDSACASA-N
MW321.33 g/mol
LogP1.86
Rot. Bonds3

About methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate

methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate (PubChem CID 95158874) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate
PubChem CID95158874
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Namemethyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NC(=O)c2cccc(C)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N3O5/c1-10-5-3-7-12(13(10)18(21)22)14(19)16-11-6-4-8-17(9-11)15(20)23-2/h3,5,7,11H,4,6,8-9H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeyXXFTXWGMPIHPSS-NSHDSACASA-N
XLogP1.86
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate (CID 95158874) is methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NC(=O)c2cccc(C)c2[N+](=O)[O-])C1.
What is the InChIKey of methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is XXFTXWGMPIHPSS-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O5/c1-10-5-3-7-12(13(10)18(21)22)14(19)16-11-6-4-8-17(9-11)15(20)23-2/h3,5,7,11H,4,6,8-9H2,1-2H3,(H,16,19)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate?
methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 95158874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).