(2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one

C14H26N2OS — CID 95323894

IUPAC(2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@@H](C)SC
InChIInChI=1S/C14H26N2OS/c1-4-15-9-5-7-12(15)13-8-6-10-16(13)14(17)11(2)18-3/h11-13H,4-10H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyBBMKJIXZUMRKMP-UPJWGTAASA-N
MW270.44 g/mol
LogP2.21
Rot. Bonds4

About (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one

(2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 95323894) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID95323894
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name(2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@@H](C)SC
InChIInChI=1S/C14H26N2OS/c1-4-15-9-5-7-12(15)13-8-6-10-16(13)14(17)11(2)18-3/h11-13H,4-10H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyBBMKJIXZUMRKMP-UPJWGTAASA-N
XLogP2.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one with MolForge

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Related Compounds

(2S)-1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 129446622
(3S)-1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 129428215
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119631035
[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 129430336
[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-[1-(2-methylpropyl)piperidin-4-yl]methanone
CID 129428882
2-[(2S)-1-[(2S)-2-methylsulfanylpropanoyl]pyrrolidin-2-yl]acetic acid
CID 129468360
N-[(2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]acetamide
CID 95336835
1-[2-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119466300
(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95291291
2-cyclopentylsulfonyl-1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129430392
2-cyclopentylsulfonyl-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95306760
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 95312023

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one (CID 95323894) is (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one is CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@@H](C)SC.
What is the InChIKey of (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is BBMKJIXZUMRKMP-UPJWGTAASA-N. The full InChI is InChI=1S/C14H26N2OS/c1-4-15-9-5-7-12(15)13-8-6-10-16(13)14(17)11(2)18-3/h11-13H,4-10H2,1-3H3/t11-,12-,13+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one?
(2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 270.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 95323894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).