N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C32H43N2O12+ — CID 159110846

IUPACN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(=O)CCc1ccc(OCCC(=O)N[C@H](C[NH+]2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C28H36N2O6.C4H6O6/c1-20(31)4-5-21-6-9-23(10-7-21)34-15-12-27(32)29-24(19-30-13-2-3-14-30)28(33)22-8-11-25-26(18-22)36-17-16-35-25;5-1(3(7)8)2(6)4(9)10/h6-11,18,24,28,33H,2-5,12-17,19H2,1H3,(H,29,32);1-2,5-6H,(H,7,8)(H,9,10)/p+1/t24-,28-;1-,2-/m11/s1
InChIKeyITQCXFZWEMHIEQ-YHWPPRACSA-O
MW647.70 g/mol
LogP-0.48
Rot. Bonds15

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 159110846) has the molecular formula C32H43N2O12+ and a molecular weight of 647.70 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID159110846
Molecular FormulaC32H43N2O12+
Molecular Weight647.70 g/mol
Exact Mass647.28
IUPAC NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(=O)CCc1ccc(OCCC(=O)N[C@H](C[NH+]2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C28H36N2O6.C4H6O6/c1-20(31)4-5-21-6-9-23(10-7-21)34-15-12-27(32)29-24(19-30-13-2-3-14-30)28(33)22-8-11-25-26(18-22)36-17-16-35-25;5-1(3(7)8)2(6)4(9)10/h6-11,18,24,28,33H,2-5,12-17,19H2,1H3,(H,29,32);1-2,5-6H,(H,7,8)(H,9,10)/p+1/t24-,28-;1-,2-/m11/s1
InChIKeyITQCXFZWEMHIEQ-YHWPPRACSA-O
XLogP-0.48
TPSA213.59 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 5-0.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
CID 46196108
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 130369132
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-5-oxo-5-(4-propan-2-yloxyphenyl)pentanamide
CID 59531098
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 130369105
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylpyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 158630462
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 161290145
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 162544695
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-fluorophenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methylphenoxy)propanamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(4-methylphenyl)acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide
CID 161403839
N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide
CID 91425185
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
CID 91331353
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
CID 134052781

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 159110846) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CC(=O)CCc1ccc(OCCC(=O)N[C@H](C[NH+]2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is ITQCXFZWEMHIEQ-YHWPPRACSA-O. The full InChI is InChI=1S/C28H36N2O6.C4H6O6/c1-20(31)4-5-21-6-9-23(10-7-21)34-15-12-27(32)29-24(19-30-13-2-3-14-30)28(33)22-8-11-25-26(18-22)36-17-16-35-25;5-1(3(7)8)2(6)4(9)10/h6-11,18,24,28,33H,2-5,12-17,19H2,1H3,(H,29,32);1-2,5-6H,(H,7,8)(H,9,10)/p+1/t24-,28-;1-,2-/m11/s1.
What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 647.70 g/mol, XLogP of -0.48, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]-3-[4-(3-oxobutyl)phenoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 159110846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).