1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone

C17H25N3O3 — CID 110131901

IUPAC1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C17H25N3O3/c1-23-13-17(22)20-11-15(16(21)12-20)19-9-7-18(8-10-19)14-5-3-2-4-6-14/h2-6,15-16,21H,7-13H2,1H3/t15-,16-/m1/s1
InChIKeyRTCFBGGYPFMOCW-HZPDHXFCSA-N
MW319.40 g/mol
LogP0.03
Rot. Bonds4

About 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone

1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 110131901) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
PubChem CID110131901
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C17H25N3O3/c1-23-13-17(22)20-11-15(16(21)12-20)19-9-7-18(8-10-19)14-5-3-2-4-6-14/h2-6,15-16,21H,7-13H2,1H3/t15-,16-/m1/s1
InChIKeyRTCFBGGYPFMOCW-HZPDHXFCSA-N
XLogP0.03
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone (CID 110131901) is 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone is COCC(=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]-2-methoxyethanone?
The InChIKey is RTCFBGGYPFMOCW-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-23-13-17(22)20-11-15(16(21)12-20)19-9-7-18(8-10-19)14-5-3-2-4-6-14/h2-6,15-16,21H,7-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 319.40 g/mol, XLogP of 0.03, 4 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]-2-methoxyethanone is sourced from PubChem (CID 110131901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).