2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C13H18ClN3O3 — CID 129323912

IUPAC2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CN(Cc2ccncc2Cl)C[C@H]1O
InChIInChI=1S/C13H18ClN3O3/c1-16(8-13(19)20)11-6-17(7-12(11)18)5-9-2-3-15-4-10(9)14/h2-4,11-12,18H,5-8H2,1H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyGRDGJMYCCXFOOZ-VXGBXAGGSA-N
MW299.76 g/mol
LogP0.30
Rot. Bonds5

About 2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129323912) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129323912
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CN(Cc2ccncc2Cl)C[C@H]1O
InChIInChI=1S/C13H18ClN3O3/c1-16(8-13(19)20)11-6-17(7-12(11)18)5-9-2-3-15-4-10(9)14/h2-4,11-12,18H,5-8H2,1H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyGRDGJMYCCXFOOZ-VXGBXAGGSA-N
XLogP0.30
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 129323912) is 2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@@H]1CN(Cc2ccncc2Cl)C[C@H]1O.
What is the InChIKey of 2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is GRDGJMYCCXFOOZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-16(8-13(19)20)11-6-17(7-12(11)18)5-9-2-3-15-4-10(9)14/h2-4,11-12,18H,5-8H2,1H3,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of 2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 299.76 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129323912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).