1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one

C18H27N3O3 — CID 110108720

IUPAC1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C18H27N3O3/c1-24-12-7-18(23)21-13-16(17(22)14-21)20-10-8-19(9-11-20)15-5-3-2-4-6-15/h2-6,16-17,22H,7-14H2,1H3/t16-,17-/m1/s1
InChIKeyKMRPYSXQULZCDI-IAGOWNOFSA-N
MW333.43 g/mol
LogP0.42
Rot. Bonds5

About 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one

1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 110108720) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one
PubChem CID110108720
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C18H27N3O3/c1-24-12-7-18(23)21-13-16(17(22)14-21)20-10-8-19(9-11-20)15-5-3-2-4-6-15/h2-6,16-17,22H,7-14H2,1H3/t16-,17-/m1/s1
InChIKeyKMRPYSXQULZCDI-IAGOWNOFSA-N
XLogP0.42
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(beta-hydroxy-gamma-(N-phenylpiperazinepropyl))-2-pyrrolidinone
CID 3035813
3-(2,6-Dimethylmorpholin-4-yl)-1-phenylpyrrolidine-2,5-dione
CID 3124565
1-(2-Acetoxy-3-(4-phenyl-1-piperazinyl)propyl)pyrrolidin-2-one
CID 198799
Propionanilide, N-(1-(morpholinocarbonyl)ethyl)-
CID 3024725
2-Pyrrolidinone, 3-morpholino-1-phenyl-, hydrochloride
CID 110783
2-Oxazolidinone, 5-((4-methyl-1-piperazinyl)methyl)-3-phenyl-, dihydrochloride
CID 213830
1-Piperazineethanol, 4-(3-(diphenylamino)propionyl)-
CID 3040689
1-Piperazineethanol, 4-phenyl-alpha-(1-pyrrolidinyl)methyl)-, dihydrochloride
CID 3075718
1-(4-Fluorophenyl)-3-(4-hydroxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 2936948
1-(2-Methoxyethyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 17409958
1-[3-[4-(2-Fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one
CID 23584595
1-[2-Hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 23584597

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one (CID 110108720) is 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1C[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is KMRPYSXQULZCDI-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-24-12-7-18(23)21-13-16(17(22)14-21)20-10-8-19(9-11-20)15-5-3-2-4-6-15/h2-6,16-17,22H,7-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 333.43 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 110108720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).