1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C20H30N2O3 — CID 72941185

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C20H30N2O3/c23-16-19-15-22(14-18(19)13-21-9-11-25-12-10-21)20(24)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19,23H,4,7-16H2/t18-,19-/m1/s1
InChIKeyJYKSHIIZCJCILL-RTBURBONSA-N
MW346.47 g/mol
LogP1.41
Rot. Bonds7

About 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 72941185) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID72941185
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C20H30N2O3/c23-16-19-15-22(14-18(19)13-21-9-11-25-12-10-21)20(24)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19,23H,4,7-16H2/t18-,19-/m1/s1
InChIKeyJYKSHIIZCJCILL-RTBURBONSA-N
XLogP1.41
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 72941185) is 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is JYKSHIIZCJCILL-RTBURBONSA-N. The full InChI is InChI=1S/C20H30N2O3/c23-16-19-15-22(14-18(19)13-21-9-11-25-12-10-21)20(24)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19,23H,4,7-16H2/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 346.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 72941185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).