3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid

C15H21ClN4O3 — CID 154499612

IUPAC3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)c1cc(Cl)cnc1NC1CCN(C(=O)O)C1
InChIInChI=1S/C15H21ClN4O3/c1-15(2,3)19-13(21)11-6-9(16)7-17-12(11)18-10-4-5-20(8-10)14(22)23/h6-7,10H,4-5,8H2,1-3H3,(H,17,18)(H,19,21)(H,22,23)
InChIKeyZKKASHXPQWVFSY-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.43
Rot. Bonds3

About 3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid

3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 154499612) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID154499612
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Name3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)c1cc(Cl)cnc1NC1CCN(C(=O)O)C1
InChIInChI=1S/C15H21ClN4O3/c1-15(2,3)19-13(21)11-6-9(16)7-17-12(11)18-10-4-5-20(8-10)14(22)23/h6-7,10H,4-5,8H2,1-3H3,(H,17,18)(H,19,21)(H,22,23)
InChIKeyZKKASHXPQWVFSY-UHFFFAOYSA-N
XLogP2.43
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid (CID 154499612) is 3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid is CC(C)(C)NC(=O)c1cc(Cl)cnc1NC1CCN(C(=O)O)C1.
What is the InChIKey of 3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is ZKKASHXPQWVFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O3/c1-15(2,3)19-13(21)11-6-9(16)7-17-12(11)18-10-4-5-20(8-10)14(22)23/h6-7,10H,4-5,8H2,1-3H3,(H,17,18)(H,19,21)(H,22,23).
What are the key properties of 3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154499612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).