(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

C23H32Cl2N2O7 — CID 69000438

IUPAC(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
SMILESClc1ccc(CN(C[C@H]2CCNC2)C2C[C@H]3CC[C@@H](C2)O3)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H26Cl2N2O.C4H6O6/c20-15-2-1-14(19(21)7-15)12-23(11-13-5-6-22-10-13)16-8-17-3-4-18(9-16)24-17;5-1(3(7)8)2(6)4(9)10/h1-2,7,13,16-18,22H,3-6,8-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t13-,16?,17-,18+;/m0./s1
InChIKeyDHPOOKIJRWICEL-OWTQBTSFSA-N
MW519.42 g/mol
LogP1.99
Rot. Bonds8

About (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

(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 (PubChem CID 69000438) has the molecular formula C23H32Cl2N2O7 and a molecular weight of 519.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69000438
Molecular FormulaC23H32Cl2N2O7
Molecular Weight519.42 g/mol
Exact Mass518.16
IUPAC Name(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
SMILESClc1ccc(CN(C[C@H]2CCNC2)C2C[C@H]3CC[C@@H](C2)O3)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H26Cl2N2O.C4H6O6/c20-15-2-1-14(19(21)7-15)12-23(11-13-5-6-22-10-13)16-8-17-3-4-18(9-16)24-17;5-1(3(7)8)2(6)4(9)10/h1-2,7,13,16-18,22H,3-6,8-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t13-,16?,17-,18+;/m0./s1
InChIKeyDHPOOKIJRWICEL-OWTQBTSFSA-N
XLogP1.99
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Clc1ccc(CN(C[C@H]2CCNC2)C2C[C@H]3CC[C@@H](C2)O3)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is DHPOOKIJRWICEL-OWTQBTSFSA-N. The full InChI is InChI=1S/C19H26Cl2N2O.C4H6O6/c20-15-2-1-14(19(21)7-15)12-23(11-13-5-6-22-10-13)16-8-17-3-4-18(9-16)24-17;5-1(3(7)8)2(6)4(9)10/h1-2,7,13,16-18,22H,3-6,8-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t13-,16?,17-,18+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 519.42 g/mol, XLogP of 1.99, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69000438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).