(3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one

C20H30N2O3 — CID 97018484

IUPAC(3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCOc1cccc([C@@H](C)CC(=O)N2CCN(C[C@H]3CCOC3)CC2)c1
InChIInChI=1S/C20H30N2O3/c1-16(18-4-3-5-19(13-18)24-2)12-20(23)22-9-7-21(8-10-22)14-17-6-11-25-15-17/h3-5,13,16-17H,6-12,14-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyYCIFVTTVALVIFQ-DLBZAZTESA-N
MW346.47 g/mol
LogP2.37
Rot. Bonds6

About (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one

(3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 97018484) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one
PubChem CID97018484
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCOc1cccc([C@@H](C)CC(=O)N2CCN(C[C@H]3CCOC3)CC2)c1
InChIInChI=1S/C20H30N2O3/c1-16(18-4-3-5-19(13-18)24-2)12-20(23)22-9-7-21(8-10-22)14-17-6-11-25-15-17/h3-5,13,16-17H,6-12,14-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyYCIFVTTVALVIFQ-DLBZAZTESA-N
XLogP2.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxamide
CID 110675703
3-(3-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 82090911
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 119624500
ethyl 1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxylate
CID 110675706
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 45248772
3-amino-2-methyl-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119897518
(3S)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124688292
(3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952834
(1R)-1-(3-methoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 81376792
(2R)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688281
(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 97018474

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one (CID 97018484) is (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one is COc1cccc([C@@H](C)CC(=O)N2CCN(C[C@H]3CCOC3)CC2)c1.
What is the InChIKey of (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is YCIFVTTVALVIFQ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H30N2O3/c1-16(18-4-3-5-19(13-18)24-2)12-20(23)22-9-7-21(8-10-22)14-17-6-11-25-15-17/h3-5,13,16-17H,6-12,14-15H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one?
(3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 97018484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).