(3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

C16H22N2O3 — CID 164635812

IUPAC(3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H]1CN(C(=O)c2cccn2C2CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10(2)12-8-17(9-13(12)16(20)21)15(19)14-4-3-7-18(14)11-5-6-11/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyJJPBNWHNKWBRJW-OLZOCXBDSA-N
MW290.36 g/mol
LogP2.25
Rot. Bonds4

About (3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 164635812) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID164635812
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H]1CN(C(=O)c2cccn2C2CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10(2)12-8-17(9-13(12)16(20)21)15(19)14-4-3-7-18(14)11-5-6-11/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyJJPBNWHNKWBRJW-OLZOCXBDSA-N
XLogP2.25
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 164635812) is (3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@H]1CN(C(=O)c2cccn2C2CC2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is JJPBNWHNKWBRJW-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)12-8-17(9-13(12)16(20)21)15(19)14-4-3-7-18(14)11-5-6-11/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164635812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).