methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C13H16Cl2N2O3 — CID 115971591

IUPACmethyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1c(Cl)cc(C)nc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7-3-10(14)9(12(15)16-7)6-17-5-8(18)4-11(17)13(19)20-2/h3,8,11,18H,4-6H2,1-2H3
InChIKeyOZWVDPHHEDYHJI-UHFFFAOYSA-N
MW319.19 g/mol
LogP1.81
Rot. Bonds3

About methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115971591) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115971591
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Namemethyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1c(Cl)cc(C)nc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7-3-10(14)9(12(15)16-7)6-17-5-8(18)4-11(17)13(19)20-2/h3,8,11,18H,4-6H2,1-2H3
InChIKeyOZWVDPHHEDYHJI-UHFFFAOYSA-N
XLogP1.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 115971591) is methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1Cc1c(Cl)cc(C)nc1Cl.
What is the InChIKey of methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is OZWVDPHHEDYHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7-3-10(14)9(12(15)16-7)6-17-5-8(18)4-11(17)13(19)20-2/h3,8,11,18H,4-6H2,1-2H3.
What are the key properties of methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 319.19 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115971591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).