3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate

C30H39NO10 — CID 3053126

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;[3-(2-methyl-3-phenyl-3-propanoyloxypyrrolidin-1-yl)-1-phenylpropyl] propanoate
SMILESCCC(=O)OC(CCN1CCC(C1C)(C2=CC=CC=C2)OC(=O)CC)C3=CC=CC=C3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChIInChI=1S/C26H33NO4.C4H6O6/c1-4-24(28)30-23(21-12-8-6-9-13-21)16-18-27-19-17-26(20(27)3,31-25(29)5-2)22-14-10-7-11-15-22;5-1(3(7)8)2(6)4(9)10/h6-15,20,23H,4-5,16-19H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyRISLMJWVCYBNNX-LREBCSMRSA-N
MW573.60 g/mol
LogP—
Rot. Bonds14

About 3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate

3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate (PubChem CID 3053126) has the molecular formula C30H39NO10 and a molecular weight of 573.60 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;[3-(2-methyl-3-phenyl-3-propanoyloxypyrrolidin-1-yl)-1-phenylpropyl] propanoate.

Molecular Properties

Compound Name3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate
PubChem CID3053126
Molecular FormulaC30H39NO10
Molecular Weight573.60 g/mol
Exact Mass573.26
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;[3-(2-methyl-3-phenyl-3-propanoyloxypyrrolidin-1-yl)-1-phenylpropyl] propanoate
SMILESCCC(=O)OC(CCN1CCC(C1C)(C2=CC=CC=C2)OC(=O)CC)C3=CC=CC=C3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChIInChI=1S/C26H33NO4.C4H6O6/c1-4-24(28)30-23(21-12-8-6-9-13-21)16-18-27-19-17-26(20(27)3,31-25(29)5-2)22-14-10-7-11-15-22;5-1(3(7)8)2(6)4(9)10/h6-15,20,23H,4-5,16-19H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyRISLMJWVCYBNNX-LREBCSMRSA-N
XLogP—
TPSA171.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity716

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate?
The IUPAC name of 3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate (CID 3053126) is (2R,3R)-2,3-dihydroxybutanedioic acid;[3-(2-methyl-3-phenyl-3-propanoyloxypyrrolidin-1-yl)-1-phenylpropyl] propanoate.
What is the SMILES notation for 3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate?
The canonical SMILES for 3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate is CCC(=O)OC(CCN1CCC(C1C)(C2=CC=CC=C2)OC(=O)CC)C3=CC=CC=C3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.
What is the InChIKey of 3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate?
The InChIKey is RISLMJWVCYBNNX-LREBCSMRSA-N. The full InChI is InChI=1S/C26H33NO4.C4H6O6/c1-4-24(28)30-23(21-12-8-6-9-13-21)16-18-27-19-17-26(20(27)3,31-25(29)5-2)22-14-10-7-11-15-22;5-1(3(7)8)2(6)4(9)10/h6-15,20,23H,4-5,16-19H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate?
3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate has a molecular weight of 573.60 g/mol, XLogP of not available, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Pyrrolidinol, 1-(3-hydroxy-3-phenylpropyl)-2-methyl-3-phenyl-, dipropionate (ester), (+)-tartrate is sourced from PubChem (CID 3053126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).