3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid

C11H13Cl2N3O2 — CID 107324529

IUPAC3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2nc(Cl)ccc2Cl)C1
InChIInChI=1S/C11H13Cl2N3O2/c12-7-1-2-9(13)15-8(7)5-16-4-3-11(14,6-16)10(17)18/h1-2H,3-6,14H2,(H,17,18)
InChIKeyVISVKSXAUPZCJH-UHFFFAOYSA-N
MW290.15 g/mol
LogP1.38
Rot. Bonds3

About 3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324529) has the molecular formula C11H13Cl2N3O2 and a molecular weight of 290.15 g/mol. Its IUPAC name is 3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107324529
Molecular FormulaC11H13Cl2N3O2
Molecular Weight290.15 g/mol
Exact Mass289.04
IUPAC Name3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2nc(Cl)ccc2Cl)C1
InChIInChI=1S/C11H13Cl2N3O2/c12-7-1-2-9(13)15-8(7)5-16-4-3-11(14,6-16)10(17)18/h1-2H,3-6,14H2,(H,17,18)
InChIKeyVISVKSXAUPZCJH-UHFFFAOYSA-N
XLogP1.38
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324306
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane
CID 63481590
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321061
(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95206566
3-amino-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324729
3-amino-1-(furan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107321382
3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107321075
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765
3-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107320803
4-[(3,6-dichloro-2-pyridinyl)methyl]thiomorpholine
CID 62893021

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid (CID 107324529) is 3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(Cc2nc(Cl)ccc2Cl)C1.
What is the InChIKey of 3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VISVKSXAUPZCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O2/c12-7-1-2-9(13)15-8(7)5-16-4-3-11(14,6-16)10(17)18/h1-2H,3-6,14H2,(H,17,18).
What are the key properties of 3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 290.15 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).