[(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate

C13H26N2O4S — CID 163698826

IUPAC[(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(C)O[C@H](COC(=O)[C@@H]1CCCN1)CN(C)S(C)=O
InChIInChI=1S/C13H26N2O4S/c1-10(2)19-11(8-15(3)20(4)17)9-18-13(16)12-6-5-7-14-12/h10-12,14H,5-9H2,1-4H3/t11-,12-,20?/m0/s1
InChIKeyJZEUQSODRNQLHJ-AHWMOBJXSA-N
MW306.43 g/mol
LogP0.30
Rot. Bonds8

About [(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate

[(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 163698826) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is [(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID163698826
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name[(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(C)O[C@H](COC(=O)[C@@H]1CCCN1)CN(C)S(C)=O
InChIInChI=1S/C13H26N2O4S/c1-10(2)19-11(8-15(3)20(4)17)9-18-13(16)12-6-5-7-14-12/h10-12,14H,5-9H2,1-4H3/t11-,12-,20?/m0/s1
InChIKeyJZEUQSODRNQLHJ-AHWMOBJXSA-N
XLogP0.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-pyrrolidine-2-carboxylate
CID 70799461
3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate
CID 170167883
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
aminomethyl piperidine-2-carboxylate
CID 152636457
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
heptyl pyrrolidine-2-carboxylate
CID 14777077
propan-2-yl (2R)-piperidine-2-carboxylate
CID 10197895
methyl 2-methyl-3-[methyl(pyrrolidine-2-carbonyl)amino]propanoate
CID 60963906
2-cyclopropylethyl (2R)-pyrrolidine-2-carboxylate
CID 106202472
2-cyclopropylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202565
2-trimethylsilylethyl (2S)-pyrrolidine-2-carboxylate
CID 15338392
butyl (2S)-piperidine-2-carboxylate
CID 54130362

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate (CID 163698826) is [(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate is CC(C)O[C@H](COC(=O)[C@@H]1CCCN1)CN(C)S(C)=O.
What is the InChIKey of [(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is JZEUQSODRNQLHJ-AHWMOBJXSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-10(2)19-11(8-15(3)20(4)17)9-18-13(16)12-6-5-7-14-12/h10-12,14H,5-9H2,1-4H3/t11-,12-,20?/m0/s1.
What are the key properties of [(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate?
[(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 306.43 g/mol, XLogP of 0.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[methyl(methylsulfinyl)amino]-2-propan-2-yloxypropyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 163698826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).