(2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid

C15H24N4O3 — CID 23384460

IUPAC(2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@]1(n2cccn2)CC[C@H](C(=O)O)N1
InChIInChI=1S/C15H24N4O3/c1-10(2)9-13(17-11(3)20)15(19-8-4-7-16-19)6-5-12(18-15)14(21)22/h4,7-8,10,12-13,18H,5-6,9H2,1-3H3,(H,17,20)(H,21,22)/t12-,13+,15-/m1/s1
InChIKeyAWPBSJGJZCEWMD-VNHYZAJKSA-N
MW308.38 g/mol
LogP0.92
Rot. Bonds6

About (2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid

(2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid (PubChem CID 23384460) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid
PubChem CID23384460
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name(2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@]1(n2cccn2)CC[C@H](C(=O)O)N1
InChIInChI=1S/C15H24N4O3/c1-10(2)9-13(17-11(3)20)15(19-8-4-7-16-19)6-5-12(18-15)14(21)22/h4,7-8,10,12-13,18H,5-6,9H2,1-3H3,(H,17,20)(H,21,22)/t12-,13+,15-/m1/s1
InChIKeyAWPBSJGJZCEWMD-VNHYZAJKSA-N
XLogP0.92
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid (CID 23384460) is (2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid is CC(=O)N[C@@H](CC(C)C)[C@]1(n2cccn2)CC[C@H](C(=O)O)N1.
What is the InChIKey of (2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid?
The InChIKey is AWPBSJGJZCEWMD-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-10(2)9-13(17-11(3)20)15(19-8-4-7-16-19)6-5-12(18-15)14(21)22/h4,7-8,10,12-13,18H,5-6,9H2,1-3H3,(H,17,20)(H,21,22)/t12-,13+,15-/m1/s1.
What are the key properties of (2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid?
(2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-5-pyrazol-1-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23384460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).