methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate

C11H12ClN3O3 — CID 168694919

IUPACmethyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(N)ccnc2Cl)C1
InChIInChI=1S/C11H12ClN3O3/c1-18-11(17)6-4-8(16)15(5-6)9-7(13)2-3-14-10(9)12/h2-3,6H,4-5H2,1H3,(H2,13,14)
InChIKeyZOVCYEUZLBIKQP-UHFFFAOYSA-N
MW269.69 g/mol
LogP0.84
Rot. Bonds2

About methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694919) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694919
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Namemethyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(N)ccnc2Cl)C1
InChIInChI=1S/C11H12ClN3O3/c1-18-11(17)6-4-8(16)15(5-6)9-7(13)2-3-14-10(9)12/h2-3,6H,4-5H2,1H3,(H2,13,14)
InChIKeyZOVCYEUZLBIKQP-UHFFFAOYSA-N
XLogP0.84
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 50.84
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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Related Compounds

1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502469
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(2-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693538
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-(2-amino-4,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694490
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693366
methyl 1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693793
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752
methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693598
methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695320
methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693855

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate (CID 168694919) is methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2c(N)ccnc2Cl)C1.
What is the InChIKey of methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZOVCYEUZLBIKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c1-18-11(17)6-4-8(16)15(5-6)9-7(13)2-3-14-10(9)12/h2-3,6H,4-5H2,1H3,(H2,13,14).
What are the key properties of methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 269.69 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).