methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate

C19H26BrNO4 — CID 59635672

IUPACmethyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate
SMILESCOC(=O)CCC1(C(C)C)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C19H26BrNO4/c1-13(2)19(10-9-17(22)24-4)11-12-21(18(23)25-19)14(3)15-5-7-16(20)8-6-15/h5-8,13-14H,9-12H2,1-4H3/t14-,19?/m0/s1
InChIKeyVXRVBZMOJLZYEG-KTQQKIMGSA-N
MW412.32 g/mol
LogP4.70
Rot. Bonds6

About methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate

methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate (PubChem CID 59635672) has the molecular formula C19H26BrNO4 and a molecular weight of 412.32 g/mol. Its IUPAC name is methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate
PubChem CID59635672
Molecular FormulaC19H26BrNO4
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Namemethyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate
SMILESCOC(=O)CCC1(C(C)C)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C19H26BrNO4/c1-13(2)19(10-9-17(22)24-4)11-12-21(18(23)25-19)14(3)15-5-7-16(20)8-6-15/h5-8,13-14H,9-12H2,1-4H3/t14-,19?/m0/s1
InChIKeyVXRVBZMOJLZYEG-KTQQKIMGSA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate?
The IUPAC name of methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate (CID 59635672) is methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate is COC(=O)CCC1(C(C)C)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate?
The InChIKey is VXRVBZMOJLZYEG-KTQQKIMGSA-N. The full InChI is InChI=1S/C19H26BrNO4/c1-13(2)19(10-9-17(22)24-4)11-12-21(18(23)25-19)14(3)15-5-7-16(20)8-6-15/h5-8,13-14H,9-12H2,1-4H3/t14-,19?/m0/s1.
What are the key properties of methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate?
methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate has a molecular weight of 412.32 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoate is sourced from PubChem (CID 59635672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).