(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H22N2O2S — CID 110008861

IUPAC(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)Sc1cc(C(=O)N2CCC(CO)C2)ccn1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)20-13-8-12(4-6-16-13)14(19)17-7-5-11(9-17)10-18/h4,6,8,11,18H,5,7,9-10H2,1-3H3
InChIKeyPRHXALMXDODVCC-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.43
Rot. Bonds3

About (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 110008861) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID110008861
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)Sc1cc(C(=O)N2CCC(CO)C2)ccn1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)20-13-8-12(4-6-16-13)14(19)17-7-5-11(9-17)10-18/h4,6,8,11,18H,5,7,9-10H2,1-3H3
InChIKeyPRHXALMXDODVCC-UHFFFAOYSA-N
XLogP2.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone
CID 110007829
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
4-[3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 113384996
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
(3-ethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115686935
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 62371120
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667
[3-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
(6-amino-3-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112628622
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570308

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 110008861) is (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)(C)Sc1cc(C(=O)N2CCC(CO)C2)ccn1.
What is the InChIKey of (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PRHXALMXDODVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2,3)20-13-8-12(4-6-16-13)14(19)17-7-5-11(9-17)10-18/h4,6,8,11,18H,5,7,9-10H2,1-3H3.
What are the key properties of (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 294.42 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110008861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).