methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate

C13H16Cl2N2O2 — CID 11645145

IUPACmethyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1NCc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O2/c1-19-13(18)9-3-2-4-10(9)16-7-8-5-11(14)17-12(15)6-8/h5-6,9-10,16H,2-4,7H2,1H3
InChIKeyQDZIJYZZMJFSPN-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate

methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate (PubChem CID 11645145) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate
PubChem CID11645145
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Namemethyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1NCc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O2/c1-19-13(18)9-3-2-4-10(9)16-7-8-5-11(14)17-12(15)6-8/h5-6,9-10,16H,2-4,7H2,1H3
InChIKeyQDZIJYZZMJFSPN-UHFFFAOYSA-N
XLogP2.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate 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-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate (CID 11645145) is methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate is COC(=O)C1CCCC1NCc1cc(Cl)nc(Cl)c1.
What is the InChIKey of methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate?
The InChIKey is QDZIJYZZMJFSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-19-13(18)9-3-2-4-10(9)16-7-8-5-11(14)17-12(15)6-8/h5-6,9-10,16H,2-4,7H2,1H3.
What are the key properties of methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate?
methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate has a molecular weight of 303.19 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 11645145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).