4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole

C16H24ClNO3 — CID 172571710

IUPAC4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CO[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)C[C@@H]2Cl
InChIInChI=1S/C16H24ClNO3/c1-9(2)16-7-14(15(5,21-16)6-13(16)17)19-8-12-10(3)18-20-11(12)4/h9,13-14H,6-8H2,1-5H3/t13-,14+,15-,16+/m0/s1
InChIKeyAMURJAMRWUKZKD-XUWVNRHRSA-N
MW313.83 g/mol
LogP3.76
Rot. Bonds4

About 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole

4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 172571710) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID172571710
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Name4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CO[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)C[C@@H]2Cl
InChIInChI=1S/C16H24ClNO3/c1-9(2)16-7-14(15(5,21-16)6-13(16)17)19-8-12-10(3)18-20-11(12)4/h9,13-14H,6-8H2,1-5H3/t13-,14+,15-,16+/m0/s1
InChIKeyAMURJAMRWUKZKD-XUWVNRHRSA-N
XLogP3.76
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

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CID 172571614
(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]propanoic acid
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3,5-dimethyl-4-[[5-(2-methylpropyl)-2-propan-2-ylpiperazin-1-yl]methyl]-1,2-oxazole
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4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride
CID 22500933
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]cyclopentanamine
CID 115722279
4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole
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CID 79232201
1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 110203261
(3,3-dimethylcyclohexyl) 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole (CID 172571710) is 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CO[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)C[C@@H]2Cl.
What is the InChIKey of 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is AMURJAMRWUKZKD-XUWVNRHRSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-9(2)16-7-14(15(5,21-16)6-13(16)17)19-8-12-10(3)18-20-11(12)4/h9,13-14H,6-8H2,1-5H3/t13-,14+,15-,16+/m0/s1.
What are the key properties of 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 313.83 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 172571710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).