methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate

C13H22N2O4S — CID 124846215

IUPACmethyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)N[C@@H]2CC[S@@](=O)C2)C[C@H]1C
InChIInChI=1S/C13H22N2O4S/c1-9-6-15(8-13(9,2)11(16)19-3)12(17)14-10-4-5-20(18)7-10/h9-10H,4-8H2,1-3H3,(H,14,17)/t9-,10-,13-,20-/m1/s1
InChIKeyIJMNFZZCBJMWCF-MNVUJTFXSA-N
MW302.40 g/mol
LogP0.35
Rot. Bonds2

About methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate

methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 124846215) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate
PubChem CID124846215
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Namemethyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)N[C@@H]2CC[S@@](=O)C2)C[C@H]1C
InChIInChI=1S/C13H22N2O4S/c1-9-6-15(8-13(9,2)11(16)19-3)12(17)14-10-4-5-20(18)7-10/h9-10H,4-8H2,1-3H3,(H,14,17)/t9-,10-,13-,20-/m1/s1
InChIKeyIJMNFZZCBJMWCF-MNVUJTFXSA-N
XLogP0.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate (CID 124846215) is methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(C)CN(C(=O)N[C@@H]2CC[S@@](=O)C2)C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is IJMNFZZCBJMWCF-MNVUJTFXSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9-6-15(8-13(9,2)11(16)19-3)12(17)14-10-4-5-20(18)7-10/h9-10H,4-8H2,1-3H3,(H,14,17)/t9-,10-,13-,20-/m1/s1.
What are the key properties of methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate?
methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 124846215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).