(3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid

C14H21N3O2 — CID 114085569

IUPAC(3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(C)C)nc(N2C[C@@H](C)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C14H21N3O2/c1-8(2)12-5-10(4)15-14(16-12)17-6-9(3)11(7-17)13(18)19/h5,8-9,11H,6-7H2,1-4H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyWYJGUOIISOEBIN-MWLCHTKSSA-N
MW263.34 g/mol
LogP2.07
Rot. Bonds3

About (3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 114085569) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID114085569
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(C)C)nc(N2C[C@@H](C)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C14H21N3O2/c1-8(2)12-5-10(4)15-14(16-12)17-6-9(3)11(7-17)13(18)19/h5,8-9,11H,6-7H2,1-4H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyWYJGUOIISOEBIN-MWLCHTKSSA-N
XLogP2.07
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid (CID 114085569) is (3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid is Cc1cc(C(C)C)nc(N2C[C@@H](C)[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is WYJGUOIISOEBIN-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-8(2)12-5-10(4)15-14(16-12)17-6-9(3)11(7-17)13(18)19/h5,8-9,11H,6-7H2,1-4H3,(H,18,19)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).