N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide

C23H29N2O5P — CID 91425185

IUPACN-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide
SMILESO=C(CCOc1ccc(P)cc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H29N2O5P/c26-22(9-12-28-17-4-6-18(31)7-5-17)24-19(14-25-10-1-2-11-25)23(27)16-3-8-20-21(13-16)30-15-29-20/h3-8,13,19,23,27H,1-2,9-12,14-15,31H2,(H,24,26)
InChIKeyZRMOXYLOQMOYNW-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.00
Rot. Bonds9

About N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide

N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide (PubChem CID 91425185) has the molecular formula C23H29N2O5P and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide
PubChem CID91425185
Molecular FormulaC23H29N2O5P
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide
SMILESO=C(CCOc1ccc(P)cc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H29N2O5P/c26-22(9-12-28-17-4-6-18(31)7-5-17)24-19(14-25-10-1-2-11-25)23(27)16-3-8-20-21(13-16)30-15-29-20/h3-8,13,19,23,27H,1-2,9-12,14-15,31H2,(H,24,26)
InChIKeyZRMOXYLOQMOYNW-UHFFFAOYSA-N
XLogP2.00
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 71286417
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-[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-[(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-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59530862
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-quinolin-4-yloxypropanamide
CID 59531034
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-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(oxan-4-yl)propanamide
CID 58369379
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide
CID 67302811
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide (CID 91425185) is N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide is O=C(CCOc1ccc(P)cc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide?
The InChIKey is ZRMOXYLOQMOYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O5P/c26-22(9-12-28-17-4-6-18(31)7-5-17)24-19(14-25-10-1-2-11-25)23(27)16-3-8-20-21(13-16)30-15-29-20/h3-8,13,19,23,27H,1-2,9-12,14-15,31H2,(H,24,26).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide?
N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide has a molecular weight of 444.47 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide is sourced from PubChem (CID 91425185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).