(2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid

C16H27N3O2 — CID 142059376

IUPAC(2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid
SMILESCCC(CC)CCC1N[C@@H](C(=O)O)C[C@H]1c1cn(C)cn1
InChIInChI=1S/C16H27N3O2/c1-4-11(5-2)6-7-13-12(8-14(18-13)16(20)21)15-9-19(3)10-17-15/h9-14,18H,4-8H2,1-3H3,(H,20,21)/t12-,13?,14-/m1/s1
InChIKeyYORRIHMJELQUAB-WYAMFQBQSA-N
MW293.41 g/mol
LogP2.54
Rot. Bonds7

About (2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid

(2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 142059376) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID142059376
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid
SMILESCCC(CC)CCC1N[C@@H](C(=O)O)C[C@H]1c1cn(C)cn1
InChIInChI=1S/C16H27N3O2/c1-4-11(5-2)6-7-13-12(8-14(18-13)16(20)21)15-9-19(3)10-17-15/h9-14,18H,4-8H2,1-3H3,(H,20,21)/t12-,13?,14-/m1/s1
InChIKeyYORRIHMJELQUAB-WYAMFQBQSA-N
XLogP2.54
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid (CID 142059376) is (2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid is CCC(CC)CCC1N[C@@H](C(=O)O)C[C@H]1c1cn(C)cn1.
What is the InChIKey of (2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is YORRIHMJELQUAB-WYAMFQBQSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-11(5-2)6-7-13-12(8-14(18-13)16(20)21)15-9-19(3)10-17-15/h9-14,18H,4-8H2,1-3H3,(H,20,21)/t12-,13?,14-/m1/s1.
What are the key properties of (2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid?
(2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-(3-ethylpentyl)-4-(1-methylimidazol-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142059376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).