(2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone

C19H28N2O4 — CID 139298474

IUPAC(2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone
SMILESCN[C@H](C(=O)N1CC(OC2CCCCO2)C[C@H]1CO)c1ccccc1
InChIInChI=1S/C19H28N2O4/c1-20-18(14-7-3-2-4-8-14)19(23)21-12-16(11-15(21)13-22)25-17-9-5-6-10-24-17/h2-4,7-8,15-18,20,22H,5-6,9-13H2,1H3/t15-,16?,17?,18-/m0/s1
InChIKeyQJSIZRCYNABHGY-BFWZDYSYSA-N
MW348.44 g/mol
LogP1.45
Rot. Bonds6

About (2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone

(2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone (PubChem CID 139298474) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone
PubChem CID139298474
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone
SMILESCN[C@H](C(=O)N1CC(OC2CCCCO2)C[C@H]1CO)c1ccccc1
InChIInChI=1S/C19H28N2O4/c1-20-18(14-7-3-2-4-8-14)19(23)21-12-16(11-15(21)13-22)25-17-9-5-6-10-24-17/h2-4,7-8,15-18,20,22H,5-6,9-13H2,1H3/t15-,16?,17?,18-/m0/s1
InChIKeyQJSIZRCYNABHGY-BFWZDYSYSA-N
XLogP1.45
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 66670631
[(1R,2S,4R)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 11255661
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
(2S,4R)-1-(carbazol-9-ylmethoxycarbonyl)-4-(oxan-2-yloxy)pyrrolidine-2-carboxylic acid
CID 168737559
(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 67212661
2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 144767940
diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate
CID 122659959
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
CID 61408635
tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylbutan-1-ol
CID 59992415
1-benzyl-3-(oxan-2-yloxy)pyrrolidine
CID 18687581

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone?
The IUPAC name of (2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone (CID 139298474) is (2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone.
What is the SMILES notation for (2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone?
The canonical SMILES for (2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone is CN[C@H](C(=O)N1CC(OC2CCCCO2)C[C@H]1CO)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone?
The InChIKey is QJSIZRCYNABHGY-BFWZDYSYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-20-18(14-7-3-2-4-8-14)19(23)21-12-16(11-15(21)13-22)25-17-9-5-6-10-24-17/h2-4,7-8,15-18,20,22H,5-6,9-13H2,1H3/t15-,16?,17?,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone?
(2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone has a molecular weight of 348.44 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone is sourced from PubChem (CID 139298474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).