(3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone

C12H17ClN2O3 — CID 126828448

IUPAC(3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2cc(Cl)no2)C1
InChIInChI=1S/C12H17ClN2O3/c1-12(2)6-8(16)3-4-15(7-12)11(17)9-5-10(13)14-18-9/h5,8,16H,3-4,6-7H2,1-2H3
InChIKeyNBSZSJDIIUTMBC-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.95
Rot. Bonds1

About (3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone

(3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone (PubChem CID 126828448) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is (3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
PubChem CID126828448
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name(3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2cc(Cl)no2)C1
InChIInChI=1S/C12H17ClN2O3/c1-12(2)6-8(16)3-4-15(7-12)11(17)9-5-10(13)14-18-9/h5,8,16H,3-4,6-7H2,1-2H3
InChIKeyNBSZSJDIIUTMBC-UHFFFAOYSA-N
XLogP1.95
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
The IUPAC name of (3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone (CID 126828448) is (3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
The canonical SMILES for (3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone is CC1(C)CC(O)CCN(C(=O)c2cc(Cl)no2)C1.
What is the InChIKey of (3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
The InChIKey is NBSZSJDIIUTMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-12(2)6-8(16)3-4-15(7-12)11(17)9-5-10(13)14-18-9/h5,8,16H,3-4,6-7H2,1-2H3.
What are the key properties of (3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
(3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone has a molecular weight of 272.73 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 126828448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).