(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole

C16H21NO4 — CID 10589665

IUPAC(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
SMILESCC1(C)OC[C@H]([C@@H]2CC(COCc3ccccc3)=NO2)O1
InChIInChI=1S/C16H21NO4/c1-16(2)19-11-15(20-16)14-8-13(17-21-14)10-18-9-12-6-4-3-5-7-12/h3-7,14-15H,8-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyKAFTUODXWXRPJK-LSDHHAIUSA-N
MW291.35 g/mol
LogP2.50
Rot. Bonds5

About (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole

(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 10589665) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
PubChem CID10589665
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
SMILESCC1(C)OC[C@H]([C@@H]2CC(COCc3ccccc3)=NO2)O1
InChIInChI=1S/C16H21NO4/c1-16(2)19-11-15(20-16)14-8-13(17-21-14)10-18-9-12-6-4-3-5-7-12/h3-7,14-15H,8-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyKAFTUODXWXRPJK-LSDHHAIUSA-N
XLogP2.50
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[(5S)-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]ethane-1,2-diol
CID 10800738
(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358
(5S)-5-diethoxyphosphoryl-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
CID 132581718
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a-(phenylmethoxymethyl)-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 123850397
(1S,2S,3S,4R,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3-triol
CID 102309359
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole (CID 10589665) is (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole is CC1(C)OC[C@H]([C@@H]2CC(COCc3ccccc3)=NO2)O1.
What is the InChIKey of (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is KAFTUODXWXRPJK-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)19-11-15(20-16)14-8-13(17-21-14)10-18-9-12-6-4-3-5-7-12/h3-7,14-15H,8-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole?
(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 291.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 10589665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).