(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol

C16H23NO3 — CID 135013434

IUPAC(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol
SMILESC[C@H]1OC[C@@H](O)[C@@H]([C@H]2CCCN2Cc2ccccc2)O1
InChIInChI=1S/C16H23NO3/c1-12-19-11-15(18)16(20-12)14-8-5-9-17(14)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-16,18H,5,8-11H2,1H3/t12-,14+,15+,16+/m0/s1
InChIKeyHKJVTVSDTIQMJB-LCGIIJARSA-N
MW277.36 g/mol
LogP1.77
Rot. Bonds3

About (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol

(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol (PubChem CID 135013434) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol
PubChem CID135013434
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol
SMILESC[C@H]1OC[C@@H](O)[C@@H]([C@H]2CCCN2Cc2ccccc2)O1
InChIInChI=1S/C16H23NO3/c1-12-19-11-15(18)16(20-12)14-8-5-9-17(14)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-16,18H,5,8-11H2,1H3/t12-,14+,15+,16+/m0/s1
InChIKeyHKJVTVSDTIQMJB-LCGIIJARSA-N
XLogP1.77
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol with MolForge

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Related Compounds

N-[(4aR,7S,8R,8aR)-5-benzyl-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-7-yl]acetamide
CID 90005144
1-benzyl-2-methoxypiperidin-3-ol
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(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 161179572
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
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(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
1-[(2S)-2-[(2R)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95160990
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol?
The IUPAC name of (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol (CID 135013434) is (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol.
What is the SMILES notation for (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol?
The canonical SMILES for (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol is C[C@H]1OC[C@@H](O)[C@@H]([C@H]2CCCN2Cc2ccccc2)O1.
What is the InChIKey of (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol?
The InChIKey is HKJVTVSDTIQMJB-LCGIIJARSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-19-11-15(18)16(20-12)14-8-5-9-17(14)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-16,18H,5,8-11H2,1H3/t12-,14+,15+,16+/m0/s1.
What are the key properties of (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol?
(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol has a molecular weight of 277.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol is sourced from PubChem (CID 135013434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).