(3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid

C15H21N3O2 — CID 138003003

IUPAC(3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESCc1cc(N2C[C@@H](C)[C@](C)(C(=O)O)C2)nc(C2CC2)n1
InChIInChI=1S/C15H21N3O2/c1-9-7-18(8-15(9,3)14(19)20)12-6-10(2)16-13(17-12)11-4-5-11/h6,9,11H,4-5,7-8H2,1-3H3,(H,19,20)/t9-,15-/m1/s1
InChIKeySNPHSVDHOGSQLI-RFAUZJTJSA-N
MW275.35 g/mol
LogP2.21
Rot. Bonds3

About (3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 138003003) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid
PubChem CID138003003
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESCc1cc(N2C[C@@H](C)[C@](C)(C(=O)O)C2)nc(C2CC2)n1
InChIInChI=1S/C15H21N3O2/c1-9-7-18(8-15(9,3)14(19)20)12-6-10(2)16-13(17-12)11-4-5-11/h6,9,11H,4-5,7-8H2,1-3H3,(H,19,20)/t9-,15-/m1/s1
InChIKeySNPHSVDHOGSQLI-RFAUZJTJSA-N
XLogP2.21
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid (CID 138003003) is (3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid is Cc1cc(N2C[C@@H](C)[C@](C)(C(=O)O)C2)nc(C2CC2)n1.
What is the InChIKey of (3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is SNPHSVDHOGSQLI-RFAUZJTJSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9-7-18(8-15(9,3)14(19)20)12-6-10(2)16-13(17-12)11-4-5-11/h6,9,11H,4-5,7-8H2,1-3H3,(H,19,20)/t9-,15-/m1/s1.
What are the key properties of (3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-3,4-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138003003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).