(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

C11H16F6N2OS — CID 124595801

IUPAC(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C11H16F6N2OS/c1-21-5-2-7(18)8(20)19-4-3-9(6-19,10(12,13)14)11(15,16)17/h7H,2-6,18H2,1H3/t7-/m1/s1
InChIKeyDMBSZIPMEPDVAH-SSDOTTSWSA-N
MW338.32 g/mol
LogP2.41
Rot. Bonds4

About (2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 124595801) has the molecular formula C11H16F6N2OS and a molecular weight of 338.32 g/mol. Its IUPAC name is (2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID124595801
Molecular FormulaC11H16F6N2OS
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C11H16F6N2OS/c1-21-5-2-7(18)8(20)19-4-3-9(6-19,10(12,13)14)11(15,16)17/h7H,2-6,18H2,1H3/t7-/m1/s1
InChIKeyDMBSZIPMEPDVAH-SSDOTTSWSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 119329695
(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119315111
(2R)-2-amino-4-methylsulfanyl-1-(6-oxa-9-azaspiro[4.5]decan-9-yl)butan-1-one
CID 99703756
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104908422
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119794424
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119294273
(2S)-2-amino-4-methylsulfanyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 86814799
(2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 154894770
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
2-amino-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 112737767

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (CID 124595801) is (2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@@H](N)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of (2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is DMBSZIPMEPDVAH-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16F6N2OS/c1-21-5-2-7(18)8(20)19-4-3-9(6-19,10(12,13)14)11(15,16)17/h7H,2-6,18H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 338.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 124595801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).