3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid

C23H36N2O6 — CID 70995491

IUPAC3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid
SMILESCCCCOCC1OC(n2ccc(C#N)c2C(=O)O)C(OCCCC)C1OCCCC
InChIInChI=1S/C23H36N2O6/c1-4-7-12-28-16-18-20(29-13-8-5-2)21(30-14-9-6-3)22(31-18)25-11-10-17(15-24)19(25)23(26)27/h10-11,18,20-22H,4-9,12-14,16H2,1-3H3,(H,26,27)
InChIKeyVUTAKDUOWXVHAO-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.14
Rot. Bonds15

About 3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid

3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid (PubChem CID 70995491) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid
PubChem CID70995491
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Name3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid
SMILESCCCCOCC1OC(n2ccc(C#N)c2C(=O)O)C(OCCCC)C1OCCCC
InChIInChI=1S/C23H36N2O6/c1-4-7-12-28-16-18-20(29-13-8-5-2)21(30-14-9-6-3)22(31-18)25-11-10-17(15-24)19(25)23(26)27/h10-11,18,20-22H,4-9,12-14,16H2,1-3H3,(H,26,27)
InChIKeyVUTAKDUOWXVHAO-UHFFFAOYSA-N
XLogP4.14
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate
CID 71171726
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
[3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 91131378
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide
CID 54765523
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine
CID 70835497
[(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate
CID 88570343

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid (CID 70995491) is 3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid is CCCCOCC1OC(n2ccc(C#N)c2C(=O)O)C(OCCCC)C1OCCCC.
What is the InChIKey of 3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid?
The InChIKey is VUTAKDUOWXVHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-4-7-12-28-16-18-20(29-13-8-5-2)21(30-14-9-6-3)22(31-18)25-11-10-17(15-24)19(25)23(26)27/h10-11,18,20-22H,4-9,12-14,16H2,1-3H3,(H,26,27).
What are the key properties of 3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid?
3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid has a molecular weight of 436.55 g/mol, XLogP of 4.14, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 70995491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).