1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one

C18H28N2O2 — CID 95720649

IUPAC1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one
SMILESCN(C)C[C@@]1(O)CCN(C(=O)CCCCc2ccccc2)C1
InChIInChI=1S/C18H28N2O2/c1-19(2)14-18(22)12-13-20(15-18)17(21)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,22H,6-7,10-15H2,1-2H3/t18-/m0/s1
InChIKeyPSFRLNNZIJLKGD-SFHVURJKSA-N
MW304.43 g/mol
LogP1.92
Rot. Bonds7

About 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one

1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one (PubChem CID 95720649) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one
PubChem CID95720649
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one
SMILESCN(C)C[C@@]1(O)CCN(C(=O)CCCCc2ccccc2)C1
InChIInChI=1S/C18H28N2O2/c1-19(2)14-18(22)12-13-20(15-18)17(21)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,22H,6-7,10-15H2,1-2H3/t18-/m0/s1
InChIKeyPSFRLNNZIJLKGD-SFHVURJKSA-N
XLogP1.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 56910649
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 124968832
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56896304
1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 124983809
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one
CID 110108763
7-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119811815
1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
CID 125012347
4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119811823
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
1-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110108994

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one (CID 95720649) is 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one is CN(C)C[C@@]1(O)CCN(C(=O)CCCCc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one?
The InChIKey is PSFRLNNZIJLKGD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-19(2)14-18(22)12-13-20(15-18)17(21)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,22H,6-7,10-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one?
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one has a molecular weight of 304.43 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 95720649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).