(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

C16H21N3O4 — CID 86282963

IUPAC(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2cnc(C3CC3)[nH]c2=O)C[C@H]1C(=O)O
InChIInChI=1S/C16H21N3O4/c1-2-3-10-7-19(8-12(10)16(22)23)15(21)11-6-17-13(9-4-5-9)18-14(11)20/h6,9-10,12H,2-5,7-8H2,1H3,(H,22,23)(H,17,18,20)/t10-,12-/m1/s1
InChIKeyQKTWOILWLSDKHY-ZYHUDNBSSA-N
MW319.36 g/mol
LogP1.22
Rot. Bonds5

About (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 86282963) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
PubChem CID86282963
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2cnc(C3CC3)[nH]c2=O)C[C@H]1C(=O)O
InChIInChI=1S/C16H21N3O4/c1-2-3-10-7-19(8-12(10)16(22)23)15(21)11-6-17-13(9-4-5-9)18-14(11)20/h6,9-10,12H,2-5,7-8H2,1H3,(H,22,23)(H,17,18,20)/t10-,12-/m1/s1
InChIKeyQKTWOILWLSDKHY-ZYHUDNBSSA-N
XLogP1.22
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid (CID 86282963) is (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)c2cnc(C3CC3)[nH]c2=O)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is QKTWOILWLSDKHY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-3-10-7-19(8-12(10)16(22)23)15(21)11-6-17-13(9-4-5-9)18-14(11)20/h6,9-10,12H,2-5,7-8H2,1H3,(H,22,23)(H,17,18,20)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86282963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).