(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid

C9H15NO4 — CID 170164416

IUPAC(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid
SMILESCC(C)[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C9H15NO4/c1-5(2)6-3-7(8(11)12)10(4-6)9(13)14/h5-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKeyJXZPCNFIWUJCIW-BQBZGAKWSA-N
MW201.22 g/mol
LogP1.10
Rot. Bonds2

About (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 170164416) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid
PubChem CID170164416
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid
SMILESCC(C)[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C9H15NO4/c1-5(2)6-3-7(8(11)12)10(4-6)9(13)14/h5-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKeyJXZPCNFIWUJCIW-BQBZGAKWSA-N
XLogP1.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylic acid
CID 175571168
(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid
CID 57440863
4-(methylamino)pyrrolidine-1,2-dicarboxylic acid
CID 22181503
4-(dimethylamino)pyrrolidine-1,2-dicarboxylic acid
CID 76529635
(2S,4R)-4-hydroxy-1-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 103500463
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-2-carboxylic acid
CID 86317486
4-(ethylamino)pyrrolidine-1,2-dicarboxylic acid
CID 175981935
(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid
CID 91519767
(2R,4R)-4-amino-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
CID 170157861
(2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylic acid
CID 153347204
4-piperidin-1-ylpyrrolidine-1,2-dicarboxylic acid
CID 139534258
1-O-tert-butyl 2-O-methyl (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169194304

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid (CID 170164416) is (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid is CC(C)[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is JXZPCNFIWUJCIW-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5(2)6-3-7(8(11)12)10(4-6)9(13)14/h5-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 170164416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).