methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate

C9H16N2O3S — CID 18634726

IUPACmethyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)SCCN
InChIInChI=1S/C9H16N2O3S/c1-14-8(12)7-3-2-5-11(7)9(13)15-6-4-10/h7H,2-6,10H2,1H3/t7-/m0/s1
InChIKeyBWBZYPQHQSPCOJ-ZETCQYMHSA-N
MW232.30 g/mol
LogP0.44
Rot. Bonds3

About methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate (PubChem CID 18634726) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate
PubChem CID18634726
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Namemethyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)SCCN
InChIInChI=1S/C9H16N2O3S/c1-14-8(12)7-3-2-5-11(7)9(13)15-6-4-10/h7H,2-6,10H2,1H3/t7-/m0/s1
InChIKeyBWBZYPQHQSPCOJ-ZETCQYMHSA-N
XLogP0.44
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate (CID 18634726) is methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)SCCN.
What is the InChIKey of methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is BWBZYPQHQSPCOJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-14-8(12)7-3-2-5-11(7)9(13)15-6-4-10/h7H,2-6,10H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-aminoethylsulfanylcarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 18634726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).