cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone

C15H21N3O2 — CID 56914844

IUPACcyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCC1)N1C[C@@H](O)[C@H](NCc2cccnc2)C1
InChIInChI=1S/C15H21N3O2/c19-14-10-18(15(20)12-4-1-5-12)9-13(14)17-8-11-3-2-6-16-7-11/h2-3,6-7,12-14,17,19H,1,4-5,8-10H2/t13-,14-/m1/s1
InChIKeyALRXQPITXIFTPL-ZIAGYGMSSA-N
MW275.35 g/mol
LogP0.54
Rot. Bonds4

About cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone

cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone (PubChem CID 56914844) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone
PubChem CID56914844
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Namecyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCC1)N1C[C@@H](O)[C@H](NCc2cccnc2)C1
InChIInChI=1S/C15H21N3O2/c19-14-10-18(15(20)12-4-1-5-12)9-13(14)17-8-11-3-2-6-16-7-11/h2-3,6-7,12-14,17,19H,1,4-5,8-10H2/t13-,14-/m1/s1
InChIKeyALRXQPITXIFTPL-ZIAGYGMSSA-N
XLogP0.54
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone (CID 56914844) is cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone is O=C(C1CCC1)N1C[C@@H](O)[C@H](NCc2cccnc2)C1.
What is the InChIKey of cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is ALRXQPITXIFTPL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H21N3O2/c19-14-10-18(15(20)12-4-1-5-12)9-13(14)17-8-11-3-2-6-16-7-11/h2-3,6-7,12-14,17,19H,1,4-5,8-10H2/t13-,14-/m1/s1.
What are the key properties of cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone?
cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 275.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(3R,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56914844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).