S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

C11H18N2O3S — CID 14282325

IUPACS-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C11H18N2O3S/c1-7(6-17-8(2)14)11(16)13-5-3-4-9(13)10(12)15/h7,9H,3-6H2,1-2H3,(H2,12,15)/t7?,9-/m0/s1
InChIKeyFMBKSEZQOLTTIT-NETXQHHPSA-N
MW258.34 g/mol
LogP0.38
Rot. Bonds4

About S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 14282325) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID14282325
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC NameS-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C11H18N2O3S/c1-7(6-17-8(2)14)11(16)13-5-3-4-9(13)10(12)15/h7,9H,3-6H2,1-2H3,(H2,12,15)/t7?,9-/m0/s1
InChIKeyFMBKSEZQOLTTIT-NETXQHHPSA-N
XLogP0.38
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 14282325) is S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is CC(=O)SCC(C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is FMBKSEZQOLTTIT-NETXQHHPSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7(6-17-8(2)14)11(16)13-5-3-4-9(13)10(12)15/h7,9H,3-6H2,1-2H3,(H2,12,15)/t7?,9-/m0/s1.
What are the key properties of S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 258.34 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 14282325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).