3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one

C20H23NO5 — CID 170507731

IUPAC3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCO[C@H]1CN(C(=O)c2c(C)cc(CCc3ccccc3)oc2=O)C[C@@H]1O
InChIInChI=1S/C20H23NO5/c1-13-10-15(9-8-14-6-4-3-5-7-14)26-20(24)18(13)19(23)21-11-16(22)17(12-21)25-2/h3-7,10,16-17,22H,8-9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyHVFWUCJNBBUPFK-IRXDYDNUSA-N
MW357.41 g/mol
LogP1.57
Rot. Bonds5

About 3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one

3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one (PubChem CID 170507731) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one.

Molecular Properties

Compound Name3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
PubChem CID170507731
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCO[C@H]1CN(C(=O)c2c(C)cc(CCc3ccccc3)oc2=O)C[C@@H]1O
InChIInChI=1S/C20H23NO5/c1-13-10-15(9-8-14-6-4-3-5-7-14)26-20(24)18(13)19(23)21-11-16(22)17(12-21)25-2/h3-7,10,16-17,22H,8-9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyHVFWUCJNBBUPFK-IRXDYDNUSA-N
XLogP1.57
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170513030
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
CID 170511945
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
4-methyl-3-(3-morpholin-4-ylazetidine-1-carbonyl)-6-(3-phenylpropyl)pyran-2-one
CID 170502457
4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
CID 170507907
N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170510853
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
4-methyl-6-(2-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyran-2-one
CID 170505167
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
CID 171387882
4-hydroxy-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 170509540
3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170502679

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The IUPAC name of 3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one (CID 170507731) is 3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one.
What is the SMILES notation for 3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The canonical SMILES for 3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one is CO[C@H]1CN(C(=O)c2c(C)cc(CCc3ccccc3)oc2=O)C[C@@H]1O.
What is the InChIKey of 3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The InChIKey is HVFWUCJNBBUPFK-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H23NO5/c1-13-10-15(9-8-14-6-4-3-5-7-14)26-20(24)18(13)19(23)21-11-16(22)17(12-21)25-2/h3-7,10,16-17,22H,8-9,11-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one has a molecular weight of 357.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one is sourced from PubChem (CID 170507731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).