N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid

C21H30Cl2N2O7 — CID 69000851

IUPACN-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid
SMILESClc1cc(Cl)cc(CN(C[C@@H]2CCNC2)C2CCOCC2)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C17H24Cl2N2O.C4H6O6/c18-15-7-14(8-16(19)9-15)12-21(11-13-1-4-20-10-13)17-2-5-22-6-3-17;5-1(3(7)8)2(6)4(9)10/h7-9,13,17,20H,1-6,10-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t13-;/m1./s1
InChIKeyQCWSYYAQAKZRHF-BTQNPOSSSA-N
MW493.38 g/mol
LogP1.46
Rot. Bonds8

About N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid

N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid (PubChem CID 69000851) has the molecular formula C21H30Cl2N2O7 and a molecular weight of 493.38 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid
PubChem CID69000851
Molecular FormulaC21H30Cl2N2O7
Molecular Weight493.38 g/mol
Exact Mass492.14
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid
SMILESClc1cc(Cl)cc(CN(C[C@@H]2CCNC2)C2CCOCC2)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C17H24Cl2N2O.C4H6O6/c18-15-7-14(8-16(19)9-15)12-21(11-13-1-4-20-10-13)17-2-5-22-6-3-17;5-1(3(7)8)2(6)4(9)10/h7-9,13,17,20H,1-6,10-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t13-;/m1./s1
InChIKeyQCWSYYAQAKZRHF-BTQNPOSSSA-N
XLogP1.46
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid (CID 69000851) is N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid is Clc1cc(Cl)cc(CN(C[C@@H]2CCNC2)C2CCOCC2)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid?
The InChIKey is QCWSYYAQAKZRHF-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H24Cl2N2O.C4H6O6/c18-15-7-14(8-16(19)9-15)12-21(11-13-1-4-20-10-13)17-2-5-22-6-3-17;5-1(3(7)8)2(6)4(9)10/h7-9,13,17,20H,1-6,10-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t13-;/m1./s1.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid?
N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid has a molecular weight of 493.38 g/mol, XLogP of 1.46, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]oxan-4-amine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69000851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).