(2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid

C17H30NO3+ — CID 91452131

IUPAC(2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid
SMILESC=CCCCCCCCCC(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C17H29NO3/c1-3-4-5-6-7-8-9-10-13-16(19)18(17(20)21)14-11-12-15(18)2/h3,15H,1,4-14H2,2H3/p+1/t15-,18?/m1/s1
InChIKeySFRJTVHYYSIMEN-NNJIEVJOSA-O
MW296.43 g/mol
LogP4.50
Rot. Bonds9

About (2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 91452131) has the molecular formula C17H30NO3+ and a molecular weight of 296.43 g/mol. Its IUPAC name is (2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID91452131
Molecular FormulaC17H30NO3+
Molecular Weight296.43 g/mol
Exact Mass296.22
IUPAC Name(2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid
SMILESC=CCCCCCCCCC(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C17H29NO3/c1-3-4-5-6-7-8-9-10-13-16(19)18(17(20)21)14-11-12-15(18)2/h3,15H,1,4-14H2,2H3/p+1/t15-,18?/m1/s1
InChIKeySFRJTVHYYSIMEN-NNJIEVJOSA-O
XLogP4.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one
CID 14784829
1-Hept-6-enoyl-5-pentylpyrrolidin-2-one
CID 20368618
methyl (2R)-2-but-3-enyl-5-oxopyrrolidine-1-carboxylate
CID 11217830
1-Pyrrolidin-1-yldodec-11-en-1-one
CID 14607954
tert-butyl (2R)-2-but-3-enyl-5-oxopyrrolidine-1-carboxylate
CID 44245493
1-(2-Methylpyrrolidin-1-yl)non-8-en-1-one
CID 143897722

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid (CID 91452131) is (2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid is C=CCCCCCCCCC(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is SFRJTVHYYSIMEN-NNJIEVJOSA-O. The full InChI is InChI=1S/C17H29NO3/c1-3-4-5-6-7-8-9-10-13-16(19)18(17(20)21)14-11-12-15(18)2/h3,15H,1,4-14H2,2H3/p+1/t15-,18?/m1/s1.
What are the key properties of (2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 296.43 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-undec-10-enoylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 91452131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).