N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid

C20H28Cl2N2O7 — CID 69001019

IUPACN-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid
SMILESClc1ccc(CN(C[C@H]2CCNC2)C2CCOC2)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H22Cl2N2O.C4H6O6/c17-14-2-1-13(16(18)7-14)10-20(15-4-6-21-11-15)9-12-3-5-19-8-12;5-1(3(7)8)2(6)4(9)10/h1-2,7,12,15,19H,3-6,8-11H2;1-2,5-6H,(H,7,8)(H,9,10)/t12-,15?;/m0./s1
InChIKeyHALMHHZMEYWIES-VPCQFMPWSA-N
MW479.36 g/mol
LogP1.07
Rot. Bonds8

About N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid

N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid (PubChem CID 69001019) has the molecular formula C20H28Cl2N2O7 and a molecular weight of 479.36 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid
PubChem CID69001019
Molecular FormulaC20H28Cl2N2O7
Molecular Weight479.36 g/mol
Exact Mass478.13
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid
SMILESClc1ccc(CN(C[C@H]2CCNC2)C2CCOC2)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H22Cl2N2O.C4H6O6/c17-14-2-1-13(16(18)7-14)10-20(15-4-6-21-11-15)9-12-3-5-19-8-12;5-1(3(7)8)2(6)4(9)10/h1-2,7,12,15,19H,3-6,8-11H2;1-2,5-6H,(H,7,8)(H,9,10)/t12-,15?;/m0./s1
InChIKeyHALMHHZMEYWIES-VPCQFMPWSA-N
XLogP1.07
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid (CID 69001019) is N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid is Clc1ccc(CN(C[C@H]2CCNC2)C2CCOC2)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid?
The InChIKey is HALMHHZMEYWIES-VPCQFMPWSA-N. The full InChI is InChI=1S/C16H22Cl2N2O.C4H6O6/c17-14-2-1-13(16(18)7-14)10-20(15-4-6-21-11-15)9-12-3-5-19-8-12;5-1(3(7)8)2(6)4(9)10/h1-2,7,12,15,19H,3-6,8-11H2;1-2,5-6H,(H,7,8)(H,9,10)/t12-,15?;/m0./s1.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid?
N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid has a molecular weight of 479.36 g/mol, XLogP of 1.07, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]oxolan-3-amine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69001019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).