[(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate

C21H27NO5 — CID 135013068

IUPAC[(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate
SMILESC=CC1=CC[C@@H]([C@@H]2OC(C)(C)O[C@@H]2CO)N(OC(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C21H27NO5/c1-5-15-11-12-17(20-18(13-23)25-21(3,4)26-20)22(27-14(2)24)19(15)16-9-7-6-8-10-16/h5-11,17-20,23H,1,12-13H2,2-4H3/t17-,18+,19+,20-/m0/s1
InChIKeyBIELXGXEUSCDCI-NMLBUPMWSA-N
MW373.45 g/mol
LogP2.90
Rot. Bonds5

About [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate

[(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate (PubChem CID 135013068) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate.

Molecular Properties

Compound Name[(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate
PubChem CID135013068
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate
SMILESC=CC1=CC[C@@H]([C@@H]2OC(C)(C)O[C@@H]2CO)N(OC(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C21H27NO5/c1-5-15-11-12-17(20-18(13-23)25-21(3,4)26-20)22(27-14(2)24)19(15)16-9-7-6-8-10-16/h5-11,17-20,23H,1,12-13H2,2-4H3/t17-,18+,19+,20-/m0/s1
InChIKeyBIELXGXEUSCDCI-NMLBUPMWSA-N
XLogP2.90
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate with MolForge

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Related Compounds

N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
N-benzyl-N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 2753971
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
[(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 10958212
N-benzyl-N-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 11034346
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11065282
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11076292
methyl (3R)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11130667
methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate
CID 11130971
[(3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11370661

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate?
The IUPAC name of [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate (CID 135013068) is [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate.
What is the SMILES notation for [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate?
The canonical SMILES for [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate is C=CC1=CC[C@@H]([C@@H]2OC(C)(C)O[C@@H]2CO)N(OC(C)=O)[C@H]1c1ccccc1.
What is the InChIKey of [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate?
The InChIKey is BIELXGXEUSCDCI-NMLBUPMWSA-N. The full InChI is InChI=1S/C21H27NO5/c1-5-15-11-12-17(20-18(13-23)25-21(3,4)26-20)22(27-14(2)24)19(15)16-9-7-6-8-10-16/h5-11,17-20,23H,1,12-13H2,2-4H3/t17-,18+,19+,20-/m0/s1.
What are the key properties of [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate?
[(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate has a molecular weight of 373.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-5-ethenyl-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-3,6-dihydro-2H-pyridin-1-yl] acetate is sourced from PubChem (CID 135013068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).