methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate

C15H19N3O5 — CID 3765348

IUPACmethyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CN1CCCC(C(N)=O)C1
InChIInChI=1S/C15H19N3O5/c1-23-15(20)11-5-2-6-13(18(21)22)12(11)9-17-7-3-4-10(8-17)14(16)19/h2,5-6,10H,3-4,7-9H2,1H3,(H2,16,19)
InChIKeyBERHYLKIUWZPFC-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.08
Rot. Bonds5

About methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate

methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate (PubChem CID 3765348) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate
PubChem CID3765348
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Namemethyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CN1CCCC(C(N)=O)C1
InChIInChI=1S/C15H19N3O5/c1-23-15(20)11-5-2-6-13(18(21)22)12(11)9-17-7-3-4-10(8-17)14(16)19/h2,5-6,10H,3-4,7-9H2,1H3,(H2,16,19)
InChIKeyBERHYLKIUWZPFC-UHFFFAOYSA-N
XLogP1.08
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
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'}

Analyze methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate?
The IUPAC name of methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate (CID 3765348) is methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1CN1CCCC(C(N)=O)C1.
What is the InChIKey of methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate?
The InChIKey is BERHYLKIUWZPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-23-15(20)11-5-2-6-13(18(21)22)12(11)9-17-7-3-4-10(8-17)14(16)19/h2,5-6,10H,3-4,7-9H2,1H3,(H2,16,19).
What are the key properties of methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate?
methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate has a molecular weight of 321.33 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamoylpiperidin-1-yl)methyl]-3-nitrobenzoate is sourced from PubChem (CID 3765348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).