N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide

C29H32N2O5 — CID 67302811

IUPACN-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide
SMILESO=C(Cc1cccc(Oc2ccccc2)c1)N[C@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H32N2O5/c32-28(18-21-7-6-10-24(17-21)36-23-8-2-1-3-9-23)30-25(20-31-13-4-5-14-31)29(33)22-11-12-26-27(19-22)35-16-15-34-26/h1-3,6-12,17,19,25,29,33H,4-5,13-16,18,20H2,(H,30,32)/t25-,29+/m1/s1
InChIKeyVWGQQLDAIHBFLI-IRPSRAIASA-N
MW488.58 g/mol
LogP4.11
Rot. Bonds9

About N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide

N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide (PubChem CID 67302811) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide
PubChem CID67302811
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC NameN-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide
SMILESO=C(Cc1cccc(Oc2ccccc2)c1)N[C@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H32N2O5/c32-28(18-21-7-6-10-24(17-21)36-23-8-2-1-3-9-23)30-25(20-31-13-4-5-14-31)29(33)22-11-12-26-27(19-22)35-16-15-34-26/h1-3,6-12,17,19,25,29,33H,4-5,13-16,18,20H2,(H,30,32)/t25-,29+/m1/s1
InChIKeyVWGQQLDAIHBFLI-IRPSRAIASA-N
XLogP4.11
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-chlorophenyl)phenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 46195977
2-[4-(3-chlorophenyl)phenyl]-N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 71128649
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(2-phenylethyl)urea
CID 25262258
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide
CID 160660705
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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 74389872
2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
CID 145298385
(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
CID 164791358
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-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
(2R)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 71549354

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide?
The IUPAC name of 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) is N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide.
What is the SMILES notation for N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide?
The canonical SMILES for N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide is O=C(Cc1cccc(Oc2ccccc2)c1)N[C@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide?
The InChIKey is VWGQQLDAIHBFLI-IRPSRAIASA-N. The full InChI is InChI=1S/C29H32N2O5/c32-28(18-21-7-6-10-24(17-21)36-23-8-2-1-3-9-23)30-25(20-31-13-4-5-14-31)29(33)22-11-12-26-27(19-22)35-16-15-34-26/h1-3,6-12,17,19,25,29,33H,4-5,13-16,18,20H2,(H,30,32)/t25-,29+/m1/s1.
What are the key properties of N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide?
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide has a molecular weight of 488.58 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(3-phenoxyphenyl)acetamide is sourced from PubChem (CID 67302811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).