[(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid

C20H29Cl2N2O6+ — CID 173128109

IUPAC[(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
SMILESNC[C@@H]1CC[N+](Cc2ccc(Cl)cc2Cl)(CC2CC2)C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H23Cl2N2.C4H6O6/c17-15-4-3-14(16(18)7-15)11-20(9-12-1-2-12)6-5-13(8-19)10-20;5-1(3(7)8)2(6)4(9)10/h3-4,7,12-13H,1-2,5-6,8-11,19H2;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/t13-,20?;/m0./s1
InChIKeyDGTCJNFJZSMWPW-MZEXVYEGSA-N
MW464.37 g/mol
LogP1.58
Rot. Bonds8

About [(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid

[(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid (PubChem CID 173128109) has the molecular formula C20H29Cl2N2O6+ and a molecular weight of 464.37 g/mol. Its IUPAC name is [(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name[(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
PubChem CID173128109
Molecular FormulaC20H29Cl2N2O6+
Molecular Weight464.37 g/mol
Exact Mass463.14
IUPAC Name[(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid
SMILESNC[C@@H]1CC[N+](Cc2ccc(Cl)cc2Cl)(CC2CC2)C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H23Cl2N2.C4H6O6/c17-15-4-3-14(16(18)7-15)11-20(9-12-1-2-12)6-5-13(8-19)10-20;5-1(3(7)8)2(6)4(9)10/h3-4,7,12-13H,1-2,5-6,8-11,19H2;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/t13-,20?;/m0./s1
InChIKeyDGTCJNFJZSMWPW-MZEXVYEGSA-N
XLogP1.58
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 51.58
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

(3R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69058316
1-[(2,4-dichlorophenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid
CID 69059596
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69059872
1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69148095
N-{2-[(Trifluoromethyl)oxy]ethyl}-N-{[(2,4-dichloro)phenyl]methyl}piperidin-4-amine L-Tartrate
CID 69630167
N-[(2,4-dichlorophenyl)methyl]-N-[2-(trifluoromethoxy)ethyl]piperidin-4-amine;2,3-dihydroxybutanedioic acid
CID 77712250
N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid
CID 68999428
(1S,5R)-N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid
CID 69000438
N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid
CID 69000851
N-[(2,5-dichlorophenyl)methyl]-2-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid
CID 69000853
N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid
CID 69000878
N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid
CID 69001019

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The IUPAC name of [(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid (CID 173128109) is [(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for [(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for [(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid is NC[C@@H]1CC[N+](Cc2ccc(Cl)cc2Cl)(CC2CC2)C1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of [(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The InChIKey is DGTCJNFJZSMWPW-MZEXVYEGSA-N. The full InChI is InChI=1S/C16H23Cl2N2.C4H6O6/c17-15-4-3-14(16(18)7-15)11-20(9-12-1-2-12)6-5-13(8-19)10-20;5-1(3(7)8)2(6)4(9)10/h3-4,7,12-13H,1-2,5-6,8-11,19H2;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/t13-,20?;/m0./s1.
What are the key properties of [(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
[(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid has a molecular weight of 464.37 g/mol, XLogP of 1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(cyclopropylmethyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 173128109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).