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

C28H37N2O6+ — CID 59531098

IUPACN-[(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
SMILESCC(C)Oc1ccc(C(=O)CCCC(=O)N[C@H](C[NH+]2CCCC2)[C@H](O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H36N2O6/c1-19(2)36-22-11-8-20(9-12-22)24(31)6-5-7-27(32)29-23(17-30-14-3-4-15-30)28(33)21-10-13-25-26(16-21)35-18-34-25/h8-13,16,19,23,28,33H,3-7,14-15,17-18H2,1-2H3,(H,29,32)/p+1/t23-,28-/m1/s1
InChIKeyLIMPQTWFQBSZTF-QDPGVEIFSA-O
MW497.61 g/mol
LogP2.45
Rot. Bonds12

About 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

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 (PubChem CID 59531098) has the molecular formula C28H37N2O6+ and a molecular weight of 497.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID59531098
Molecular FormulaC28H37N2O6+
Molecular Weight497.61 g/mol
Exact Mass497.26
IUPAC NameN-[(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
SMILESCC(C)Oc1ccc(C(=O)CCCC(=O)N[C@H](C[NH+]2CCCC2)[C@H](O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H36N2O6/c1-19(2)36-22-11-8-20(9-12-22)24(31)6-5-7-27(32)29-23(17-30-14-3-4-15-30)28(33)21-10-13-25-26(16-21)35-18-34-25/h8-13,16,19,23,28,33H,3-7,14-15,17-18H2,1-2H3,(H,29,32)/p+1/t23-,28-/m1/s1
InChIKeyLIMPQTWFQBSZTF-QDPGVEIFSA-O
XLogP2.45
TPSA98.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(9R,10S)-10-(1,3-benzodioxol-5-yl)-10-hydroxy-1-(4-propan-2-yloxyphenyl)-9-(pyrrolidin-1-ium-1-ylmethyl)decane-1,7-dione;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 161230913
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59530761
N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide
CID 118298747
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
CID 58369343
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 118402981
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
5-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]imino-5-phosphanyl-1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 118402962
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 25262253
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 71286417
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 35079456
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51323992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(C(=O)CCCC(=O)N[C@H](C[NH+]2CCCC2)[C@H](O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 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?
The InChIKey is LIMPQTWFQBSZTF-QDPGVEIFSA-O. The full InChI is InChI=1S/C28H36N2O6/c1-19(2)36-22-11-8-20(9-12-22)24(31)6-5-7-27(32)29-23(17-30-14-3-4-15-30)28(33)21-10-13-25-26(16-21)35-18-34-25/h8-13,16,19,23,28,33H,3-7,14-15,17-18H2,1-2H3,(H,29,32)/p+1/t23-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 497.61 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59531098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).