methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate

C14H17N3O5 — CID 119290386

IUPACmethyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CCCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O5/c1-22-14(19)9-6-10(8-11(7-9)17(20)21)16-13(18)12-4-2-3-5-15-12/h6-8,12,15H,2-5H2,1H3,(H,16,18)
InChIKeyFUAGCKHXTIUKHP-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.46
Rot. Bonds4

About methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate

methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate (PubChem CID 119290386) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate
PubChem CID119290386
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Namemethyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CCCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O5/c1-22-14(19)9-6-10(8-11(7-9)17(20)21)16-13(18)12-4-2-3-5-15-12/h6-8,12,15H,2-5H2,1H3,(H,16,18)
InChIKeyFUAGCKHXTIUKHP-UHFFFAOYSA-N
XLogP1.46
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

dimethyl 5-(piperidine-2-carbonylamino)benzene-1,3-dicarboxylate;hydrochloride
CID 119263110
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
5-[[(2R)-piperidine-2-carbonyl]amino]benzene-1,3-dicarboxamide
CID 104913671
(2R)-N-(2-chloro-5-nitrophenyl)piperidine-2-carboxamide
CID 104913032
N-(2-methyl-4-nitrophenyl)piperidine-2-carboxamide
CID 43708505
(2S)-N-(3,4,5-trimethoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 119671461
methyl 3-methyl-4-(piperidine-2-carbonylamino)benzoate
CID 43712698
(2R)-N-(2-fluoro-4-nitrophenyl)piperidine-2-carboxamide
CID 104913764
N-(3-chloro-4-nitrophenyl)piperidine-2-carboxamide
CID 82864265
N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide
CID 107744864
methyl 4-fluoro-3-[[(2S)-piperidine-2-carbonyl]amino]benzoate
CID 103920674
methyl N-[3-[[(2S)-piperidine-2-carbonyl]amino]phenyl]carbamate
CID 103809256

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate?
The IUPAC name of methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate (CID 119290386) is methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate?
The canonical SMILES for methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate is COC(=O)c1cc(NC(=O)C2CCCCN2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate?
The InChIKey is FUAGCKHXTIUKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-22-14(19)9-6-10(8-11(7-9)17(20)21)16-13(18)12-4-2-3-5-15-12/h6-8,12,15H,2-5H2,1H3,(H,16,18).
What are the key properties of methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate?
methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate has a molecular weight of 307.31 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate is sourced from PubChem (CID 119290386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).