methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate

C12H22N2O3S — CID 50961504

IUPACmethyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)CSC(C)C)CN1C
InChIInChI=1S/C12H22N2O3S/c1-8(2)18-7-11(15)13-9-5-10(12(16)17-4)14(3)6-9/h8-10H,5-7H2,1-4H3,(H,13,15)/t9-,10+/m1/s1
InChIKeyJSFQNWJGPUCLFF-ZJUUUORDSA-N
MW274.39 g/mol
LogP0.49
Rot. Bonds5

About methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate (PubChem CID 50961504) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
PubChem CID50961504
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Namemethyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)CSC(C)C)CN1C
InChIInChI=1S/C12H22N2O3S/c1-8(2)18-7-11(15)13-9-5-10(12(16)17-4)14(3)6-9/h8-10H,5-7H2,1-4H3,(H,13,15)/t9-,10+/m1/s1
InChIKeyJSFQNWJGPUCLFF-ZJUUUORDSA-N
XLogP0.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
CID 50978782
methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate
CID 50973945
dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
CID 58854681
methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50951180
methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 50972787
methyl 1-methyl-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
CID 143902900
methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate
CID 78842715
methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate
CID 50976126
N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide
CID 95730256
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-propan-2-ylsulfanylacetamide
CID 114630472
methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate
CID 26328082
methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 50984598

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate (CID 50961504) is methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)CSC(C)C)CN1C.
What is the InChIKey of methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is JSFQNWJGPUCLFF-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-8(2)18-7-11(15)13-9-5-10(12(16)17-4)14(3)6-9/h8-10H,5-7H2,1-4H3,(H,13,15)/t9-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 274.39 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 50961504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).