[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone

C14H20N2OS — CID 119412080

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
SMILESCC(C)Sc1ccccc1C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C14H20N2OS/c1-10(2)18-13-6-4-3-5-12(13)14(17)16-8-7-11(15)9-16/h3-6,10-11H,7-9,15H2,1-2H3/t11-/m1/s1
InChIKeyJEBDATRNGOXQSO-LLVKDONJSA-N
MW264.39 g/mol
LogP2.36
Rot. Bonds3

About [(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone

[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone (PubChem CID 119412080) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
PubChem CID119412080
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
SMILESCC(C)Sc1ccccc1C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C14H20N2OS/c1-10(2)18-13-6-4-3-5-12(13)14(17)16-8-7-11(15)9-16/h3-6,10-11H,7-9,15H2,1-2H3/t11-/m1/s1
InChIKeyJEBDATRNGOXQSO-LLVKDONJSA-N
XLogP2.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119491726
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119491725
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 119413263
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119825
2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119186825
[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 124626295
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 166307242

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone (CID 119412080) is [(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone is CC(C)Sc1ccccc1C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone?
The InChIKey is JEBDATRNGOXQSO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10(2)18-13-6-4-3-5-12(13)14(17)16-8-7-11(15)9-16/h3-6,10-11H,7-9,15H2,1-2H3/t11-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone?
[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone has a molecular weight of 264.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone is sourced from PubChem (CID 119412080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).