(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

C16H21N3O3 — CID 120978340

IUPAC(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ncncc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C16H21N3O3/c1-9(2)14-11(5-17-8-18-14)15(20)19-6-12(10-3-4-10)13(7-19)16(21)22/h5,8-10,12-13H,3-4,6-7H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyBAFZMLSAQBAPME-OLZOCXBDSA-N
MW303.36 g/mol
LogP1.78
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978340) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120978340
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ncncc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C16H21N3O3/c1-9(2)14-11(5-17-8-18-14)15(20)19-6-12(10-3-4-10)13(7-19)16(21)22/h5,8-10,12-13H,3-4,6-7H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyBAFZMLSAQBAPME-OLZOCXBDSA-N
XLogP1.78
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 120978340) is (3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)c1ncncc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BAFZMLSAQBAPME-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-9(2)14-11(5-17-8-18-14)15(20)19-6-12(10-3-4-10)13(7-19)16(21)22/h5,8-10,12-13H,3-4,6-7H2,1-2H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).