4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one

C17H26N2OS — CID 97241360

IUPAC4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCC[C@@H]1c1ccncc1
InChIInChI=1S/C17H26N2OS/c1-17(2,3)21-13-5-7-16(20)19-12-4-6-15(19)14-8-10-18-11-9-14/h8-11,15H,4-7,12-13H2,1-3H3/t15-/m1/s1
InChIKeyCHCVZFJDCJXMGF-OAHLLOKOSA-N
MW306.48 g/mol
LogP4.06
Rot. Bonds5

About 4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one

4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one (PubChem CID 97241360) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
PubChem CID97241360
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCC[C@@H]1c1ccncc1
InChIInChI=1S/C17H26N2OS/c1-17(2,3)21-13-5-7-16(20)19-12-4-6-15(19)14-8-10-18-11-9-14/h8-11,15H,4-7,12-13H2,1-3H3/t15-/m1/s1
InChIKeyCHCVZFJDCJXMGF-OAHLLOKOSA-N
XLogP4.06
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
2,2-dimethyl-N-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethyl]propanamide
CID 86921275
1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
CID 86920444
4-methyl-3-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethyl]-1,3-thiazol-2-one
CID 24670296
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 38483127
N-methyl-N-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethyl]methanesulfonamide
CID 94097785
N,N-diethyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110871633
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
CID 55764637
4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one
CID 86998561
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
2-indazol-1-yl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone
CID 97084407
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one (CID 97241360) is 4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one is CC(C)(C)SCCCC(=O)N1CCC[C@@H]1c1ccncc1.
What is the InChIKey of 4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one?
The InChIKey is CHCVZFJDCJXMGF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-17(2,3)21-13-5-7-16(20)19-12-4-6-15(19)14-8-10-18-11-9-14/h8-11,15H,4-7,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one?
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one has a molecular weight of 306.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 97241360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).