1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone

C16H23NO3 — CID 75432047

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
SMILESCC(C)(C)OC(C(=O)N1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-14(12-7-5-4-6-8-12)15(19)17-10-9-13(18)11-17/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14?/m0/s1
InChIKeyLABGQPRNJHOGME-LSLKUGRBSA-N
MW277.36 g/mol
LogP2.14
Rot. Bonds3

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone (PubChem CID 75432047) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
PubChem CID75432047
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
SMILESCC(C)(C)OC(C(=O)N1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-14(12-7-5-4-6-8-12)15(19)17-10-9-13(18)11-17/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14?/m0/s1
InChIKeyLABGQPRNJHOGME-LSLKUGRBSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-2-methoxy-2-phenylethanone
CID 62918304
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 66291678
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 79030711
1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
CID 109380455
(2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone
CID 98856814
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 66262018
2-cyclopentyloxy-1-(4-hydroxypiperidin-1-yl)-2-phenylethanone
CID 110923625
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
1-(4-amino-3-methylpiperidin-1-yl)-2-methoxy-2-phenylethanone;hydrochloride
CID 119592553
ethyl N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate
CID 85295930
1-(3-hydroxypiperidin-1-yl)-2,2-diphenylethanone
CID 110868603
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone (CID 75432047) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone is CC(C)(C)OC(C(=O)N1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone?
The InChIKey is LABGQPRNJHOGME-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-14(12-7-5-4-6-8-12)15(19)17-10-9-13(18)11-17/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14?/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone has a molecular weight of 277.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone is sourced from PubChem (CID 75432047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).