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

C9H14NO3S- — CID 6921658

IUPAC(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/p-1/t6-,7-/m1/s1
InChIKeyFAKRSMQSSFJEIM-RNFRBKRXSA-M
MW216.28 g/mol
LogP-0.71
Rot. Bonds3

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

(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 6921658) has the molecular formula C9H14NO3S- and a molecular weight of 216.28 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID6921658
Molecular FormulaC9H14NO3S-
Molecular Weight216.28 g/mol
Exact Mass216.07
IUPAC Name(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/p-1/t6-,7-/m1/s1
InChIKeyFAKRSMQSSFJEIM-RNFRBKRXSA-M
XLogP-0.71
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.71
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 (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate (CID 6921658) is (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate is C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-].
What is the InChIKey of (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is FAKRSMQSSFJEIM-RNFRBKRXSA-M. The full InChI is InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/p-1/t6-,7-/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate?
(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 216.28 g/mol, XLogP of -0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6921658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).