1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one

C35H41NO6 — CID 159596252

IUPAC1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
SMILESCC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)Cc2c(C)cccc2C)[C@H]1c1ccc(OCCOC(C)C)cc1
InChIInChI=1S/C35H41NO6/c1-22(2)39-15-16-40-29-12-9-26(10-13-29)35-34(25(5)37)31(27-11-14-32-33(17-27)42-21-41-32)20-36(35)19-28(38)18-30-23(3)7-6-8-24(30)4/h6-14,17,22,31,34-35H,15-16,18-21H2,1-5H3/t31-,34-,35+/m1/s1
InChIKeyDMJHIFXJEIAMSN-KZXHCJOXSA-N
MW571.71 g/mol
LogP5.99
Rot. Bonds12

About 1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one

1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one (PubChem CID 159596252) has the molecular formula C35H41NO6 and a molecular weight of 571.71 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
PubChem CID159596252
Molecular FormulaC35H41NO6
Molecular Weight571.71 g/mol
Exact Mass571.29
IUPAC Name1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
SMILESCC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)Cc2c(C)cccc2C)[C@H]1c1ccc(OCCOC(C)C)cc1
InChIInChI=1S/C35H41NO6/c1-22(2)39-15-16-40-29-12-9-26(10-13-29)35-34(25(5)37)31(27-11-14-32-33(17-27)42-21-41-32)20-36(35)19-28(38)18-30-23(3)7-6-8-24(30)4/h6-14,17,22,31,34-35H,15-16,18-21H2,1-5H3/t31-,34-,35+/m1/s1
InChIKeyDMJHIFXJEIAMSN-KZXHCJOXSA-N
XLogP5.99
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one?
The IUPAC name of 1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one (CID 159596252) is 1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one.
What is the SMILES notation for 1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one?
The canonical SMILES for 1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one is CC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)Cc2c(C)cccc2C)[C@H]1c1ccc(OCCOC(C)C)cc1.
What is the InChIKey of 1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one?
The InChIKey is DMJHIFXJEIAMSN-KZXHCJOXSA-N. The full InChI is InChI=1S/C35H41NO6/c1-22(2)39-15-16-40-29-12-9-26(10-13-29)35-34(25(5)37)31(27-11-14-32-33(17-27)42-21-41-32)20-36(35)19-28(38)18-30-23(3)7-6-8-24(30)4/h6-14,17,22,31,34-35H,15-16,18-21H2,1-5H3/t31-,34-,35+/m1/s1.
What are the key properties of 1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one?
1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one has a molecular weight of 571.71 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one is sourced from PubChem (CID 159596252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).