5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid

C15H20ClN3O2 — CID 72845638

IUPAC5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCN(C)[C@H]1CN(c2ncc(C(=O)O)cc2Cl)C[C@@H]1C1CC1
InChIInChI=1S/C15H20ClN3O2/c1-18(2)13-8-19(7-11(13)9-3-4-9)14-12(16)5-10(6-17-14)15(20)21/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyFRXDRTXSEIDDKH-YPMHNXCESA-N
MW309.80 g/mol
LogP2.21
Rot. Bonds4

About 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 72845638) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID72845638
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCN(C)[C@H]1CN(c2ncc(C(=O)O)cc2Cl)C[C@@H]1C1CC1
InChIInChI=1S/C15H20ClN3O2/c1-18(2)13-8-19(7-11(13)9-3-4-9)14-12(16)5-10(6-17-14)15(20)21/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyFRXDRTXSEIDDKH-YPMHNXCESA-N
XLogP2.21
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 72845638) is 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid is CN(C)[C@H]1CN(c2ncc(C(=O)O)cc2Cl)C[C@@H]1C1CC1.
What is the InChIKey of 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is FRXDRTXSEIDDKH-YPMHNXCESA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-18(2)13-8-19(7-11(13)9-3-4-9)14-12(16)5-10(6-17-14)15(20)21/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,20,21)/t11-,13+/m1/s1.
What are the key properties of 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 309.80 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 72845638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).