1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone

C12H18N2O2S — CID 72842256

IUPAC1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1C[C@H](c2ccc(C)o2)[C@@H](N)C1
InChIInChI=1S/C12H18N2O2S/c1-8-3-4-11(16-8)9-5-14(6-10(9)13)12(15)7-17-2/h3-4,9-10H,5-7,13H2,1-2H3/t9-,10-/m0/s1
InChIKeySSSGECATILRFFE-UWVGGRQHSA-N
MW254.35 g/mol
LogP1.20
Rot. Bonds3

About 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone

1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone (PubChem CID 72842256) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone
PubChem CID72842256
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1C[C@H](c2ccc(C)o2)[C@@H](N)C1
InChIInChI=1S/C12H18N2O2S/c1-8-3-4-11(16-8)9-5-14(6-10(9)13)12(15)7-17-2/h3-4,9-10H,5-7,13H2,1-2H3/t9-,10-/m0/s1
InChIKeySSSGECATILRFFE-UWVGGRQHSA-N
XLogP1.20
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone (CID 72842256) is 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1C[C@H](c2ccc(C)o2)[C@@H](N)C1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is SSSGECATILRFFE-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-3-4-11(16-8)9-5-14(6-10(9)13)12(15)7-17-2/h3-4,9-10H,5-7,13H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone?
1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 254.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 72842256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).