(4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C21H26ClNO3 — CID 171187342

IUPAC(4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCc1cc([C@@H]2NC(=O)OCC2(C)C)cc(C)c1OCc1ccccc1.Cl
InChIInChI=1S/C21H25NO3.ClH/c1-14-10-17(19-21(3,4)13-25-20(23)22-19)11-15(2)18(14)24-12-16-8-6-5-7-9-16;/h5-11,19H,12-13H2,1-4H3,(H,22,23);1H/t19-;/m0./s1
InChIKeyMAMAROJKHAMDBM-FYZYNONXSA-N
MW375.90 g/mol
LogP5.11
Rot. Bonds4

About (4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187342) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is (4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187342
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name(4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCc1cc([C@@H]2NC(=O)OCC2(C)C)cc(C)c1OCc1ccccc1.Cl
InChIInChI=1S/C21H25NO3.ClH/c1-14-10-17(19-21(3,4)13-25-20(23)22-19)11-15(2)18(14)24-12-16-8-6-5-7-9-16;/h5-11,19H,12-13H2,1-4H3,(H,22,23);1H/t19-;/m0./s1
InChIKeyMAMAROJKHAMDBM-FYZYNONXSA-N
XLogP5.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171187342) is (4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is Cc1cc([C@@H]2NC(=O)OCC2(C)C)cc(C)c1OCc1ccccc1.Cl.
What is the InChIKey of (4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is MAMAROJKHAMDBM-FYZYNONXSA-N. The full InChI is InChI=1S/C21H25NO3.ClH/c1-14-10-17(19-21(3,4)13-25-20(23)22-19)11-15(2)18(14)24-12-16-8-6-5-7-9-16;/h5-11,19H,12-13H2,1-4H3,(H,22,23);1H/t19-;/m0./s1.
What are the key properties of (4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,5-dimethyl-4-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).