(3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid

C15H21N3O2 — CID 86283495

IUPAC(3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)nc(CN2C[C@@H](C(=O)O)[C@H](C3CC3)C2)n1
InChIInChI=1S/C15H21N3O2/c1-9-5-10(2)17-14(16-9)8-18-6-12(11-3-4-11)13(7-18)15(19)20/h5,11-13H,3-4,6-8H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyZZBMUVXDSXIBQK-QWHCGFSZSA-N
MW275.35 g/mol
LogP1.64
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 86283495) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID86283495
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)nc(CN2C[C@@H](C(=O)O)[C@H](C3CC3)C2)n1
InChIInChI=1S/C15H21N3O2/c1-9-5-10(2)17-14(16-9)8-18-6-12(11-3-4-11)13(7-18)15(19)20/h5,11-13H,3-4,6-8H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyZZBMUVXDSXIBQK-QWHCGFSZSA-N
XLogP1.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 86283495) is (3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1cc(C)nc(CN2C[C@@H](C(=O)O)[C@H](C3CC3)C2)n1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZZBMUVXDSXIBQK-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9-5-10(2)17-14(16-9)8-18-6-12(11-3-4-11)13(7-18)15(19)20/h5,11-13H,3-4,6-8H2,1-2H3,(H,19,20)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).