methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate

C12H19N5O3 — CID 50976491

IUPACmethyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)CCn2cncn2)CN1C
InChIInChI=1S/C12H19N5O3/c1-16-6-9(5-10(16)12(19)20-2)15-11(18)3-4-17-8-13-7-14-17/h7-10H,3-6H2,1-2H3,(H,15,18)/t9-,10+/m1/s1
InChIKeyICGISGMXDNBWFX-ZJUUUORDSA-N
MW281.32 g/mol
LogP-0.97
Rot. Bonds5

About methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate (PubChem CID 50976491) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate
PubChem CID50976491
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Namemethyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)CCn2cncn2)CN1C
InChIInChI=1S/C12H19N5O3/c1-16-6-9(5-10(16)12(19)20-2)15-11(18)3-4-17-8-13-7-14-17/h7-10H,3-6H2,1-2H3,(H,15,18)/t9-,10+/m1/s1
InChIKeyICGISGMXDNBWFX-ZJUUUORDSA-N
XLogP-0.97
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

Methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate
CID 22107106
Methyl 3-(1,2,4-Triazole-1-yl)-2-pyrrolidone-5-carboxylate
CID 54136983
Methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
Methyl 1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 43410266
Methyl 1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 43422558
Methyl 4-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pentanoate
CID 43422748
Methyl 4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
CID 43422757
Methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
CID 43423843
Methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43423844
methyl (2S,4S)-1-methyl-4-[(1H-1,2,4-triazol-5-ylcarbonyl)amino]pyrrolidine-2-carboxylate
CID 50972787
N-(oxolan-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 53506316
Ethyl 1-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 55005655

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate (CID 50976491) is methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)CCn2cncn2)CN1C.
What is the InChIKey of methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate?
The InChIKey is ICGISGMXDNBWFX-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-16-6-9(5-10(16)12(19)20-2)15-11(18)3-4-17-8-13-7-14-17/h7-10H,3-6H2,1-2H3,(H,15,18)/t9-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate has a molecular weight of 281.32 g/mol, XLogP of -0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 50976491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).