(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid

C18H30N4O2 — CID 121340238

IUPAC(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](C(=O)O)[C@@H](c2nnc(CCCC(C)(C)C)n2C2CC2)C1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)9-5-6-15-19-20-16(22(15)12-7-8-12)13-10-21(4)11-14(13)17(23)24/h12-14H,5-11H2,1-4H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyGAXRHXGXFJGFGY-KBPBESRZSA-N
MW334.46 g/mol
LogP2.71
Rot. Bonds6

About (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid

(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 121340238) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid
PubChem CID121340238
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](C(=O)O)[C@@H](c2nnc(CCCC(C)(C)C)n2C2CC2)C1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)9-5-6-15-19-20-16(22(15)12-7-8-12)13-10-21(4)11-14(13)17(23)24/h12-14H,5-11H2,1-4H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyGAXRHXGXFJGFGY-KBPBESRZSA-N
XLogP2.71
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid (CID 121340238) is (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid is CN1C[C@H](C(=O)O)[C@@H](c2nnc(CCCC(C)(C)C)n2C2CC2)C1.
What is the InChIKey of (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GAXRHXGXFJGFGY-KBPBESRZSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-18(2,3)9-5-6-15-19-20-16(22(15)12-7-8-12)13-10-21(4)11-14(13)17(23)24/h12-14H,5-11H2,1-4H3,(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid?
(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 121340238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).