(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine

C23H27NO4 — CID 11164931

IUPAC(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
SMILESCC1(C)OC[C@H]([C@H]2C(OCc3ccccc3)=CCON2Cc2ccccc2)O1
InChIInChI=1S/C23H27NO4/c1-23(2)26-17-21(28-23)22-20(25-16-19-11-7-4-8-12-19)13-14-27-24(22)15-18-9-5-3-6-10-18/h3-13,21-22H,14-17H2,1-2H3/t21-,22-/m1/s1
InChIKeyDRWSRFYBLFBOJS-FGZHOGPDSA-N
MW381.47 g/mol
LogP4.05
Rot. Bonds6

About (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine

(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine (PubChem CID 11164931) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine.

Molecular Properties

Compound Name(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
PubChem CID11164931
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
SMILESCC1(C)OC[C@H]([C@H]2C(OCc3ccccc3)=CCON2Cc2ccccc2)O1
InChIInChI=1S/C23H27NO4/c1-23(2)26-17-21(28-23)22-20(25-16-19-11-7-4-8-12-19)13-14-27-24(22)15-18-9-5-3-6-10-18/h3-13,21-22H,14-17H2,1-2H3/t21-,22-/m1/s1
InChIKeyDRWSRFYBLFBOJS-FGZHOGPDSA-N
XLogP4.05
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine with MolForge

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Related Compounds

1,3-Dioxolane, 2,2-diphenyl-4-(1-methyl-2-piperidyl)-
CID 59209
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-propylpiperidine
CID 44276033
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methylpiperidine
CID 44276165
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-ethylpiperidine
CID 44276226
1-Benzyl-2-(2,2-diphenyl-1,3-dioxolan-4-yl)-1-hydroxypiperidin-1-ium chloride
CID 48180
(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-phenylmethoxypentan-2-amine
CID 390833
(2S)-1-benzyl-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
CID 44275981
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-prop-2-enylpiperidine
CID 44276223
2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole
CID 134831432
(2R,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592150
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine?
The IUPAC name of (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine (CID 11164931) is (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine.
What is the SMILES notation for (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine?
The canonical SMILES for (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine is CC1(C)OC[C@H]([C@H]2C(OCc3ccccc3)=CCON2Cc2ccccc2)O1.
What is the InChIKey of (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine?
The InChIKey is DRWSRFYBLFBOJS-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2)26-17-21(28-23)22-20(25-16-19-11-7-4-8-12-19)13-14-27-24(22)15-18-9-5-3-6-10-18/h3-13,21-22H,14-17H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine?
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine has a molecular weight of 381.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine is sourced from PubChem (CID 11164931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).