ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate

C11H19NO3S — CID 10131091

IUPACethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS
InChIInChI=1S/C11H19NO3S/c1-3-15-11(14)9-5-4-6-12(9)10(13)8(2)7-16/h8-9,16H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyNWMWMMRSHRHWMV-BDAKNGLRSA-N
MW245.34 g/mol
LogP1.11
Rot. Bonds4

About ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 10131091) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID10131091
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Nameethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS
InChIInChI=1S/C11H19NO3S/c1-3-15-11(14)9-5-4-6-12(9)10(13)8(2)7-16/h8-9,16H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyNWMWMMRSHRHWMV-BDAKNGLRSA-N
XLogP1.11
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate (CID 10131091) is ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS.
What is the InChIKey of ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NWMWMMRSHRHWMV-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-3-15-11(14)9-5-4-6-12(9)10(13)8(2)7-16/h8-9,16H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 245.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10131091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).