(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

C11H16N4O3 — CID 114085472

IUPAC(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)n1cncn1
InChIInChI=1S/C11H16N4O3/c1-7-3-14(4-9(7)11(17)18)10(16)8(2)15-6-12-5-13-15/h5-9H,3-4H2,1-2H3,(H,17,18)/t7-,8?,9-/m1/s1
InChIKeyAYVLVFWUWVUPGG-PSGOWDBMSA-N
MW252.27 g/mol
LogP0.02
Rot. Bonds3

About (3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 114085472) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID114085472
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)n1cncn1
InChIInChI=1S/C11H16N4O3/c1-7-3-14(4-9(7)11(17)18)10(16)8(2)15-6-12-5-13-15/h5-9H,3-4H2,1-2H3,(H,17,18)/t7-,8?,9-/m1/s1
InChIKeyAYVLVFWUWVUPGG-PSGOWDBMSA-N
XLogP0.02
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
(2S)-1-[(2R)-2-methylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94000206
(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95539303
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 79364357
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
CID 112733819
1-[1-[2-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309108

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 114085472) is (3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is CC(C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)n1cncn1.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AYVLVFWUWVUPGG-PSGOWDBMSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7-3-14(4-9(7)11(17)18)10(16)8(2)15-6-12-5-13-15/h5-9H,3-4H2,1-2H3,(H,17,18)/t7-,8?,9-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).