2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid

C12H17NO8 — CID 174946865

IUPAC2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)C1(C(CC(=O)O)C(=O)O)CCCN1
InChIInChI=1S/C12H17NO8/c14-8(15)4-6(10(18)19)12(2-1-3-13-12)7(11(20)21)5-9(16)17/h6-7,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyYVQDENNHVCCHRK-UHFFFAOYSA-N
MW303.27 g/mol
LogP-0.54
Rot. Bonds8

About 2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid

2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid (PubChem CID 174946865) has the molecular formula C12H17NO8 and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid.

Molecular Properties

Compound Name2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid
PubChem CID174946865
Molecular FormulaC12H17NO8
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC Name2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)C1(C(CC(=O)O)C(=O)O)CCCN1
InChIInChI=1S/C12H17NO8/c14-8(15)4-6(10(18)19)12(2-1-3-13-12)7(11(20)21)5-9(16)17/h6-7,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyYVQDENNHVCCHRK-UHFFFAOYSA-N
XLogP-0.54
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-diaminocyclohexyl)butanedioic acid;platinum
CID 174369189
2-[(2-ethylpyrrolidine-2-carbonyl)amino]hexanoic acid
CID 83072051
2-[(4S)-4-amino-4-carboxybutanoyl]piperidine-2-carboxylic acid
CID 69247907
(2R)-5-methoxy-2-[(2-methylpyrrolidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 103870614
2-butan-2-yl-2-propan-2-ylpyrrolidine
CID 79444154
2-(2-hydroxy-3-oxooxiran-2-yl)butanedioic acid
CID 19887649
2-fluoropyrrolidine-2-carboxylic acid
CID 68687263
2-hydroxybutanedioic acid;piperazine
CID 173189227
(2S)-2-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 70246259
2-methyl-6-[(2-propylpyrrolidine-2-carbonyl)amino]heptanoic acid
CID 106975363
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid
CID 82813014
2-cyclopropyl-2-[(2-ethylpyrrolidine-2-carbonyl)amino]acetic acid
CID 83071456

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid?
The IUPAC name of 2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid (CID 174946865) is 2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid.
What is the SMILES notation for 2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid?
The canonical SMILES for 2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid is O=C(O)CC(C(=O)O)C1(C(CC(=O)O)C(=O)O)CCCN1.
What is the InChIKey of 2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid?
The InChIKey is YVQDENNHVCCHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO8/c14-8(15)4-6(10(18)19)12(2-1-3-13-12)7(11(20)21)5-9(16)17/h6-7,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid?
2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid has a molecular weight of 303.27 g/mol, XLogP of -0.54, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dicarboxyethyl)pyrrolidin-2-yl]butanedioic acid is sourced from PubChem (CID 174946865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).