methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate

C14H16ClN3O4 — CID 138050770

IUPACmethyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)C(=O)Nc1cnc(Cl)cc1C
InChIInChI=1S/C14H16ClN3O4/c1-8-6-11(15)16-7-9(8)17-12(19)13(20)18-5-3-4-10(18)14(21)22-2/h6-7,10H,3-5H2,1-2H3,(H,17,19)/t10-/m1/s1
InChIKeyCNYXBLAMECAMAU-SNVBAGLBSA-N
MW325.75 g/mol
LogP1.15
Rot. Bonds2

About methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate (PubChem CID 138050770) has the molecular formula C14H16ClN3O4 and a molecular weight of 325.75 g/mol. Its IUPAC name is methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate
PubChem CID138050770
Molecular FormulaC14H16ClN3O4
Molecular Weight325.75 g/mol
Exact Mass325.08
IUPAC Namemethyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)C(=O)Nc1cnc(Cl)cc1C
InChIInChI=1S/C14H16ClN3O4/c1-8-6-11(15)16-7-9(8)17-12(19)13(20)18-5-3-4-10(18)14(21)22-2/h6-7,10H,3-5H2,1-2H3,(H,17,19)/t10-/m1/s1
InChIKeyCNYXBLAMECAMAU-SNVBAGLBSA-N
XLogP1.15
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43388589
methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 139728189
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
methyl (2R)-1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-2-carboxylate
CID 115536142
ethyl 1-(2,5-dichloropyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 114918292
N-(6-chloro-4-methyl-3-pyridinyl)piperidine-4-carboxamide
CID 113264161
methyl 1-(6-chloropyridazine-3-carbonyl)pyrrolidine-2-carboxylate
CID 60859196
methyl 1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 43623815
(2S)-2-amino-N-(6-chloro-4-methyl-3-pyridinyl)-3-cyclopropylpropanamide
CID 112735488
methyl (2R)-1-(pyridazine-4-carbonyl)piperidine-2-carboxylate
CID 103867070
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
methyl 1-(5-bromo-2-chloropyridine-3-carbonyl)piperidine-2-carboxylate
CID 62000438

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate (CID 138050770) is methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)C(=O)Nc1cnc(Cl)cc1C.
What is the InChIKey of methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate?
The InChIKey is CNYXBLAMECAMAU-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16ClN3O4/c1-8-6-11(15)16-7-9(8)17-12(19)13(20)18-5-3-4-10(18)14(21)22-2/h6-7,10H,3-5H2,1-2H3,(H,17,19)/t10-/m1/s1.
What are the key properties of methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate has a molecular weight of 325.75 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[2-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 138050770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).