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

About 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

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 (PubChem CID 118402962) has the molecular formula C29H39N2O5P and a molecular weight of 526.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	118402962
Molecular Formula	C29H39N2O5P
Molecular Weight	526.61 g/mol
Exact Mass	526.26
IUPAC Name	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
SMILES	CC(C)Oc1ccc(C(=O)CCC/C(P)=N\[C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
InChI	InChI=1S/C29H39N2O5P/c1-20(2)36-23-11-8-21(9-12-23)25(32)6-5-7-28(37)30-24(19-31-14-3-4-15-31)29(33)22-10-13-26-27(18-22)35-17-16-34-26/h8-13,18,20,24,29,33H,3-7,14-17,19,37H2,1-2H3/b30-28+/t24-,29-/m1/s1
InChIKey	DGFOJIZZKJFQMZ-CXFDNXSDSA-N
XLogP	5.07
TPSA	80.59 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)Oc1ccc(C(=O)CCC/C(P)=N\[C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 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?

The InChIKey is DGFOJIZZKJFQMZ-CXFDNXSDSA-N. The full InChI is InChI=1S/C29H39N2O5P/c1-20(2)36-23-11-8-21(9-12-23)25(32)6-5-7-28(37)30-24(19-31-14-3-4-15-31)29(33)22-10-13-26-27(18-22)35-17-16-34-26/h8-13,18,20,24,29,33H,3-7,14-17,19,37H2,1-2H3/b30-28+/t24-,29-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 526.61 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118402962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).