ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide

C15H27BrNO4P — CID 174804700

IUPACethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
SMILESBr.C1CCNC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCP
InChIInChI=1S/C9H10O4.C4H9N.C2H7P.BrH/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-4-5-3-1;1-2-3;/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,1-4H2;2-3H2,1H3;1H
InChIKeyUNBVCYOPKOETAG-UHFFFAOYSA-N
MW396.26 g/mol
LogP2.88
Rot. Bonds2

About ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide

ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide (PubChem CID 174804700) has the molecular formula C15H27BrNO4P and a molecular weight of 396.26 g/mol. Its IUPAC name is ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide.

Molecular Properties

Compound Nameethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
PubChem CID174804700
Molecular FormulaC15H27BrNO4P
Molecular Weight396.26 g/mol
Exact Mass395.09
IUPAC Nameethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
SMILESBr.C1CCNC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCP
InChIInChI=1S/C9H10O4.C4H9N.C2H7P.BrH/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-4-5-3-1;1-2-3;/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,1-4H2;2-3H2,1H3;1H
InChIKeyUNBVCYOPKOETAG-UHFFFAOYSA-N
XLogP2.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(Ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150559813
N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157116438
1-Butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159874375
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine
CID 161391209
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperidine
CID 161659527
1-Ethylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161906106
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine
CID 162134214
1-Butylpyrrolidine;cyanocyanamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 172686231
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride
CID 174548384
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one
CID 174562683
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine
CID 174797021
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine
CID 174829179

Frequently Asked Questions

What is the IUPAC name of ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide?
The IUPAC name of ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide (CID 174804700) is ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide.
What is the SMILES notation for ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide?
The canonical SMILES for ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide is Br.C1CCNC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCP.
What is the InChIKey of ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide?
The InChIKey is UNBVCYOPKOETAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C4H9N.C2H7P.BrH/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-4-5-3-1;1-2-3;/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,1-4H2;2-3H2,1H3;1H.
What are the key properties of ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide?
ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide has a molecular weight of 396.26 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide is sourced from PubChem (CID 174804700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).