2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid

C9H13NO6 — CID 154464394

IUPAC2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)OC)N(C(=O)O)C1
InChIInChI=1S/C9H13NO6/c1-15-7(11)5-3-6(8(12)16-2)10(4-5)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyZQPPDAHUEUFSQY-UHFFFAOYSA-N
MW231.20 g/mol
LogP-0.30
Rot. Bonds2

About 2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid

2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid (PubChem CID 154464394) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid
PubChem CID154464394
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)OC)N(C(=O)O)C1
InChIInChI=1S/C9H13NO6/c1-15-7(11)5-3-6(8(12)16-2)10(4-5)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyZQPPDAHUEUFSQY-UHFFFAOYSA-N
XLogP-0.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 21251523
(2S,4R)-4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 154005523
dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
CID 58854681
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate
CID 121299771
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid
CID 57440863
methyl (2S,4R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbothioyl]pyrrolidine-2-carboxylate
CID 141278726
1-O-tert-butyl 2-O-methyl (4R)-4-carbamothioylpyrrolidine-1,2-dicarboxylate
CID 170299525
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
CID 155757059
methyl (2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
CID 68783726
1-O-tert-butyl 2-O-methyl 4-(cyclopropylcarbamoyl)pyrrolidine-1,2-dicarboxylate
CID 141428293

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid (CID 154464394) is 2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid is COC(=O)C1CC(C(=O)OC)N(C(=O)O)C1.
What is the InChIKey of 2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ZQPPDAHUEUFSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6/c1-15-7(11)5-3-6(8(12)16-2)10(4-5)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid?
2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid has a molecular weight of 231.20 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154464394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).