(2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride

C12H23ClN2O2S2 — CID 161483552

IUPAC(2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride
SMILESC.Cl.N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccsc1.S
InChIInChI=1S/C11H16N2O2S.CH4.ClH.H2S/c12-9(10(14)8-3-6-16-7-8)11(15)13-4-1-2-5-13;;;/h3,6-7,9-10,14H,1-2,4-5,12H2;1H4;1H;1H2/t9-,10+;;;/m1.../s1
InChIKeyMYPZNOXEPPCTRS-OTLAMWELSA-N
MW326.92 g/mol
LogP1.90
Rot. Bonds3

About (2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride

(2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride (PubChem CID 161483552) has the molecular formula C12H23ClN2O2S2 and a molecular weight of 326.92 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride
PubChem CID161483552
Molecular FormulaC12H23ClN2O2S2
Molecular Weight326.92 g/mol
Exact Mass326.09
IUPAC Name(2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride
SMILESC.Cl.N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccsc1.S
InChIInChI=1S/C11H16N2O2S.CH4.ClH.H2S/c12-9(10(14)8-3-6-16-7-8)11(15)13-4-1-2-5-13;;;/h3,6-7,9-10,14H,1-2,4-5,12H2;1H4;1H;1H2/t9-,10+;;;/m1.../s1
InChIKeyMYPZNOXEPPCTRS-OTLAMWELSA-N
XLogP1.90
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.92
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride
CID 161483551
2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one
CID 71032108
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane;sulfane
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2-amino-3-hydroxy-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
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2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 68959069
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CID 68954916
2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-quinolin-3-ylpropan-1-one;dihydrochloride
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3-(2-amino-1-hydroxy-3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyridin-2-one;hydrochloride
CID 66901576
1-(6-azaspiro[2.6]nonan-6-yl)-2-thiophen-3-ylpropan-1-one
CID 166247239
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;(2R,3S)-2,3,4-trihydroxybutanoic acid
CID 160911365
(2S)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298879
(2R)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride?
The IUPAC name of (2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride (CID 161483552) is (2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride.
What is the SMILES notation for (2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride?
The canonical SMILES for (2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride is C.Cl.N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccsc1.S.
What is the InChIKey of (2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride?
The InChIKey is MYPZNOXEPPCTRS-OTLAMWELSA-N. The full InChI is InChI=1S/C11H16N2O2S.CH4.ClH.H2S/c12-9(10(14)8-3-6-16-7-8)11(15)13-4-1-2-5-13;;;/h3,6-7,9-10,14H,1-2,4-5,12H2;1H4;1H;1H2/t9-,10+;;;/m1.../s1.
What are the key properties of (2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride?
(2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride has a molecular weight of 326.92 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride is sourced from PubChem (CID 161483552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).