(3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid

C21H28N4O3 — CID 91923596

IUPAC(3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCn1cc(CN(C)C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)c(C)n1
InChIInChI=1S/C21H28N4O3/c1-4-25-12-17(15(2)22-25)11-23(3)20(26)18-13-24(14-19(18)21(27)28)10-16-8-6-5-7-9-16/h5-9,12,18-19H,4,10-11,13-14H2,1-3H3,(H,27,28)/t18-,19+/m0/s1
InChIKeyBLWJMEPQTWXQEY-RBUKOAKNSA-N
MW384.48 g/mol
LogP2.00
Rot. Bonds7

About (3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 91923596) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID91923596
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCn1cc(CN(C)C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)c(C)n1
InChIInChI=1S/C21H28N4O3/c1-4-25-12-17(15(2)22-25)11-23(3)20(26)18-13-24(14-19(18)21(27)28)10-16-8-6-5-7-9-16/h5-9,12,18-19H,4,10-11,13-14H2,1-3H3,(H,27,28)/t18-,19+/m0/s1
InChIKeyBLWJMEPQTWXQEY-RBUKOAKNSA-N
XLogP2.00
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 91923596) is (3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid is CCn1cc(CN(C)C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)c(C)n1.
What is the InChIKey of (3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BLWJMEPQTWXQEY-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-4-25-12-17(15(2)22-25)11-23(3)20(26)18-13-24(14-19(18)21(27)28)10-16-8-6-5-7-9-16/h5-9,12,18-19H,4,10-11,13-14H2,1-3H3,(H,27,28)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91923596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).