(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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Related Compounds

methyl 1-(4-ethoxy-6-methylpyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylate
CID 115973720
4-methyl-1-(2-methylquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 63721046
4-ethyl-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)piperidine-2-carboxylic acid
CID 114427593
[4-(4-methyl-6-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 146127363
(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136954404
4-amino-1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrazole-3-carboxylic acid
CID 107346082
N-methyl-1-[1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanamine
CID 113491546
(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952970
(2S)-2-methyl-4-[2-[4-(4-methyl-6-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]ethyl]morpholine
CID 99837346
2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 131107872
1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane
CID 55204902
1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722049

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).