1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid

C14H18ClN3O3 — CID 63720121

IUPAC1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CN(C)c2ccc(Cl)cn2)CC1C(=O)O
InChIInChI=1S/C14H18ClN3O3/c1-9-6-18(7-11(9)14(20)21)13(19)8-17(2)12-4-3-10(15)5-16-12/h3-5,9,11H,6-8H2,1-2H3,(H,20,21)
InChIKeyXPRPHFPZWFPFEZ-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.35
Rot. Bonds4

About 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720121) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720121
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CN(C)c2ccc(Cl)cn2)CC1C(=O)O
InChIInChI=1S/C14H18ClN3O3/c1-9-6-18(7-11(9)14(20)21)13(19)8-17(2)12-4-3-10(15)5-16-12/h3-5,9,11H,6-8H2,1-2H3,(H,20,21)
InChIKeyXPRPHFPZWFPFEZ-UHFFFAOYSA-N
XLogP1.35
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63720121) is 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)CN(C)c2ccc(Cl)cn2)CC1C(=O)O.
What is the InChIKey of 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XPRPHFPZWFPFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-9-6-18(7-11(9)14(20)21)13(19)8-17(2)12-4-3-10(15)5-16-12/h3-5,9,11H,6-8H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).