[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate

C10H15N3O2S — CID 141264581

IUPAC[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate
SMILESCC[C@@H](C(N)=O)N1CC(CSC#N)CC1=O
InChIInChI=1S/C10H15N3O2S/c1-2-8(10(12)15)13-4-7(3-9(13)14)5-16-6-11/h7-8H,2-5H2,1H3,(H2,12,15)/t7?,8-/m0/s1
InChIKeyBCDIDXADBAIEOY-MQWKRIRWSA-N
MW241.32 g/mol
LogP0.31
Rot. Bonds5

About [1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate

[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate (PubChem CID 141264581) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is [1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate.

Molecular Properties

Compound Name[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate
PubChem CID141264581
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate
SMILESCC[C@@H](C(N)=O)N1CC(CSC#N)CC1=O
InChIInChI=1S/C10H15N3O2S/c1-2-8(10(12)15)13-4-7(3-9(13)14)5-16-6-11/h7-8H,2-5H2,1H3,(H2,12,15)/t7?,8-/m0/s1
InChIKeyBCDIDXADBAIEOY-MQWKRIRWSA-N
XLogP0.31
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4R)-4-(2,2-dimethylpropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 135828034
(2S)-2-[(4R)-4-(2,2-dideuteriopropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 122551749
(2S)-2-[(4S)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 166174604
(2R)-2-[4-[[(2-bromoacetyl)amino]methyl]-2-oxopyrrolidin-1-yl]butanamide
CID 59400524
(2S)-2-[(4S)-2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanamide
CID 11299382
2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide
CID 75167803
N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-(cyclooctadecylmethyl)butanediamide
CID 166955858
N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane
CID 167542037
(2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide
CID 159210796
2-(4-hexyl-2-oxopyrrolidin-1-yl)octanamide
CID 22387164
(2S)-2-[(4S)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 67365791
(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 59650074

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate?
The IUPAC name of [1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate (CID 141264581) is [1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate.
What is the SMILES notation for [1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate?
The canonical SMILES for [1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate is CC[C@@H](C(N)=O)N1CC(CSC#N)CC1=O.
What is the InChIKey of [1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate?
The InChIKey is BCDIDXADBAIEOY-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-2-8(10(12)15)13-4-7(3-9(13)14)5-16-6-11/h7-8H,2-5H2,1H3,(H2,12,15)/t7?,8-/m0/s1.
What are the key properties of [1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate?
[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate has a molecular weight of 241.32 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate is sourced from PubChem (CID 141264581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).