1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H27NO4 — CID 159874375

IUPAC1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCN1CCCC1
InChIInChI=1S/C9H10O4.C8H17N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-9-7-4-5-8-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-8H2,1H3
InChIKeyNSSGZLMKWUGJAY-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.93
Rot. Bonds5

About 1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 159874375) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID159874375
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCN1CCCC1
InChIInChI=1S/C9H10O4.C8H17N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-9-7-4-5-8-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-8H2,1H3
InChIKeyNSSGZLMKWUGJAY-UHFFFAOYSA-N
XLogP2.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 159874375) is 1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCN1CCCC1.
What is the InChIKey of 1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is NSSGZLMKWUGJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C8H17N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-9-7-4-5-8-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-8H2,1H3.
What are the key properties of 1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 159874375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).