(2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid

C7H11NO4 — CID 131853528

IUPAC(2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)CN[C@H](C(=O)O)C1
InChIInChI=1S/C7H11NO4/c1-7(6(11)12)2-4(5(9)10)8-3-7/h4,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,7-/m0/s1
InChIKeyFPOFVIPVQLAKCS-FFWSUHOLSA-N
MW173.17 g/mol
LogP-0.48
Rot. Bonds2

About (2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid

(2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 131853528) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid
PubChem CID131853528
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)CN[C@H](C(=O)O)C1
InChIInChI=1S/C7H11NO4/c1-7(6(11)12)2-4(5(9)10)8-3-7/h4,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,7-/m0/s1
InChIKeyFPOFVIPVQLAKCS-FFWSUHOLSA-N
XLogP-0.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 54006314
(2S,4S)-4-fluoro-4-methylpyrrolidine-2-carboxylic acid
CID 154707113
(2S,4R)-4-fluoro-4-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 170166786
(2S)-4,4-dibromopyrrolidine-2-carboxylic acid
CID 118556708
(3S,6S)-2-tert-butyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 59493682
(3S,6S)-2-propan-2-yl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 59493460
2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 165458055
(6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carboxylic acid;hydrochloride
CID 162760358
5-amino-4,4-dimethylpiperidine-2-carboxylic acid
CID 58725270
(3R)-5-(3-hydroxypropyl)-3-methylpyrrolidine-3-carboxylic acid
CID 177455085
4-(phosphonomethyl)pyrrolidine-2,4-dicarboxylic acid
CID 10131225
(2R,4R)-4-(3-aminopropyl)pyrrolidine-2,4-dicarboxylic acid
CID 67760767

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid (CID 131853528) is (2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid is C[C@@]1(C(=O)O)CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is FPOFVIPVQLAKCS-FFWSUHOLSA-N. The full InChI is InChI=1S/C7H11NO4/c1-7(6(11)12)2-4(5(9)10)8-3-7/h4,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,7-/m0/s1.
What are the key properties of (2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid?
(2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 173.17 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 131853528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).