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

C17H23NO3 — CID 135011069

IUPAC(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
SMILESC=C1CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H23NO3/c1-13-9-10-20-18(11-14-7-5-4-6-8-14)16(13)15-12-19-17(2,3)21-15/h4-8,15-16H,1,9-12H2,2-3H3/t15-,16-/m1/s1
InChIKeyFTIZHSSKZBIODY-HZPDHXFCSA-N
MW289.37 g/mol
LogP2.90
Rot. Bonds3

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

(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane (PubChem CID 135011069) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane.

Molecular Properties

Compound Name(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
PubChem CID135011069
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
SMILESC=C1CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H23NO3/c1-13-9-10-20-18(11-14-7-5-4-6-8-14)16(13)15-12-19-17(2,3)21-15/h4-8,15-16H,1,9-12H2,2-3H3/t15-,16-/m1/s1
InChIKeyFTIZHSSKZBIODY-HZPDHXFCSA-N
XLogP2.90
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate
CID 102529006
2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
(2R)-1-benzyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-2,5-dihydropyrrole
CID 101016406
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
CID 11175642
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]
CID 132527426
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
(2R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydropyridin-4-one
CID 100967043
(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 66574015
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
CID 10589665
2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine
CID 174604761
2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde
CID 10733251

Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane?
The IUPAC name of (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane (CID 135011069) is (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane.
What is the SMILES notation for (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane?
The canonical SMILES for (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane is C=C1CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane?
The InChIKey is FTIZHSSKZBIODY-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-9-10-20-18(11-14-7-5-4-6-8-14)16(13)15-12-19-17(2,3)21-15/h4-8,15-16H,1,9-12H2,2-3H3/t15-,16-/m1/s1.
What are the key properties of (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane?
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane has a molecular weight of 289.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane is sourced from PubChem (CID 135011069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).