[(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid

C20H33N2O6+ — CID 173128411

IUPAC[(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
SMILESCC(C)C[N+]1(Cc2ccccc2)CC[C@@H](CN)C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H27N2.C4H6O6/c1-14(2)11-18(9-8-16(10-17)13-18)12-15-6-4-3-5-7-15;5-1(3(7)8)2(6)4(9)10/h3-7,14,16H,8-13,17H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/t16-,18?;/m0./s1
InChIKeyDVHZLADUNAZKLU-DMYPFFKMSA-N
MW397.49 g/mol
LogP0.52
Rot. Bonds8

About [(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid

[(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid (PubChem CID 173128411) has the molecular formula C20H33N2O6+ and a molecular weight of 397.49 g/mol. Its IUPAC name is [(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name[(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
PubChem CID173128411
Molecular FormulaC20H33N2O6+
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name[(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
SMILESCC(C)C[N+]1(Cc2ccccc2)CC[C@@H](CN)C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H27N2.C4H6O6/c1-14(2)11-18(9-8-16(10-17)13-18)12-15-6-4-3-5-7-15;5-1(3(7)8)2(6)4(9)10/h3-7,14,16H,8-13,17H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/t16-,18?;/m0./s1
InChIKeyDVHZLADUNAZKLU-DMYPFFKMSA-N
XLogP0.52
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine
CID 87650658
[(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine
CID 87650101
[(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
CID 173128109
[(3R)-1-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
CID 173127960
4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 14129465
(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine
CID 141184855
1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium
CID 57099242
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
1-benzyl-1-methylpiperidin-1-ium-3-amine
CID 123333567
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The IUPAC name of [(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid (CID 173128411) is [(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for [(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for [(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid is CC(C)C[N+]1(Cc2ccccc2)CC[C@@H](CN)C1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of [(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The InChIKey is DVHZLADUNAZKLU-DMYPFFKMSA-N. The full InChI is InChI=1S/C16H27N2.C4H6O6/c1-14(2)11-18(9-8-16(10-17)13-18)12-15-6-4-3-5-7-15;5-1(3(7)8)2(6)4(9)10/h3-7,14,16H,8-13,17H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/t16-,18?;/m0./s1.
What are the key properties of [(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
[(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid has a molecular weight of 397.49 g/mol, XLogP of 0.52, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzyl-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 173128411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).