(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine

C17H23NO3 — CID 135009013

IUPAC(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine
SMILESC=C[C@H]1C[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)O1
InChIInChI=1S/C17H23NO3/c1-4-14-10-15(16-12-19-17(2,3)20-16)18(21-14)11-13-8-6-5-7-9-13/h4-9,14-16H,1,10-12H2,2-3H3/t14-,15+,16+/m0/s1
InChIKeySJIYZNUPGBDHSR-ARFHVFGLSA-N
MW289.37 g/mol
LogP2.90
Rot. Bonds4

About (3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine

(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine (PubChem CID 135009013) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine
PubChem CID135009013
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine
SMILESC=C[C@H]1C[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)O1
InChIInChI=1S/C17H23NO3/c1-4-14-10-15(16-12-19-17(2,3)20-16)18(21-14)11-13-8-6-5-7-9-13/h4-9,14-16H,1,10-12H2,2-3H3/t14-,15+,16+/m0/s1
InChIKeySJIYZNUPGBDHSR-ARFHVFGLSA-N
XLogP2.90
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3R)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166707
(3S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166710
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(2-phenylethynyl)-3,7-dihydrooxazepine
CID 12166712
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(3-methoxyprop-1-ynyl)-3,7-dihydrooxazepine
CID 12166713
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine?
The IUPAC name of (3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine (CID 135009013) is (3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine.
What is the SMILES notation for (3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine?
The canonical SMILES for (3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine is C=C[C@H]1C[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)O1.
What is the InChIKey of (3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine?
The InChIKey is SJIYZNUPGBDHSR-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-14-10-15(16-12-19-17(2,3)20-16)18(21-14)11-13-8-6-5-7-9-13/h4-9,14-16H,1,10-12H2,2-3H3/t14-,15+,16+/m0/s1.
What are the key properties of (3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine?
(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine has a molecular weight of 289.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine is sourced from PubChem (CID 135009013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).