2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C22H34N2O3 — CID 97130335

IUPAC2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCCC[C@@]1(CO)CCCN(Cc2ccc(OCC(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C22H34N2O3/c1-2-10-22(18-25)11-5-12-23(17-22)15-19-6-8-20(9-7-19)27-16-21(26)24-13-3-4-14-24/h6-9,25H,2-5,10-18H2,1H3/t22-/m1/s1
InChIKeyUYYBSTQWJZZBIT-JOCHJYFZSA-N
MW374.53 g/mol
LogP3.06
Rot. Bonds8

About 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 97130335) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID97130335
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCCC[C@@]1(CO)CCCN(Cc2ccc(OCC(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C22H34N2O3/c1-2-10-22(18-25)11-5-12-23(17-22)15-19-6-8-20(9-7-19)27-16-21(26)24-13-3-4-14-24/h6-9,25H,2-5,10-18H2,1H3/t22-/m1/s1
InChIKeyUYYBSTQWJZZBIT-JOCHJYFZSA-N
XLogP3.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[4-[[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 97130334
2-[4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 77093029
3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97127610
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
[(3R)-1-[(4-chlorophenyl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 25305426
4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 97131766
2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921
2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 97131526
2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 129460105
2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
CID 97148077
2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 131909615
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 46422165

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 97130335) is 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is CCC[C@@]1(CO)CCCN(Cc2ccc(OCC(=O)N3CCCC3)cc2)C1.
What is the InChIKey of 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is UYYBSTQWJZZBIT-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-2-10-22(18-25)11-5-12-23(17-22)15-19-6-8-20(9-7-19)27-16-21(26)24-13-3-4-14-24/h6-9,25H,2-5,10-18H2,1H3/t22-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 374.53 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97130335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).