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

C11H14ClN3O2 — CID 107324306

IUPAC3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2cccc(Cl)n2)C1
InChIInChI=1S/C11H14ClN3O2/c12-9-3-1-2-8(14-9)6-15-5-4-11(13,7-15)10(16)17/h1-3H,4-7,13H2,(H,16,17)
InChIKeyXKMFQXIRSMHBIG-UHFFFAOYSA-N
MW255.70 g/mol
LogP0.72
Rot. Bonds3

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

3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324306) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107324306
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2cccc(Cl)n2)C1
InChIInChI=1S/C11H14ClN3O2/c12-9-3-1-2-8(14-9)6-15-5-4-11(13,7-15)10(16)17/h1-3H,4-7,13H2,(H,16,17)
InChIKeyXKMFQXIRSMHBIG-UHFFFAOYSA-N
XLogP0.72
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 50.72
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-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324529
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
1-[(6-chloro-2-pyridinyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728462
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95206566
2-chloro-6-[(4,4-diethylpiperidin-1-yl)methyl]pyridine
CID 79240655
3-amino-1-(furan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107321382
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321061
3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107321075
3-amino-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56716705
3-amino-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324729
2-chloro-6-(piperidin-1-ylmethyl)pyridine
CID 13388686

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid (CID 107324306) is 3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(Cc2cccc(Cl)n2)C1.
What is the InChIKey of 3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XKMFQXIRSMHBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c12-9-3-1-2-8(14-9)6-15-5-4-11(13,7-15)10(16)17/h1-3H,4-7,13H2,(H,16,17).
What are the key properties of 3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.70 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).