methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate

C16H21NO3 — CID 138969207

IUPACmethyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate
SMILES[2H]c1ccc(C(CCCC)C(=O)OC)c([2H])c1C1=NCCO1
InChIInChI=1S/C16H21NO3/c1-3-4-8-14(16(18)19-2)12-6-5-7-13(11-12)15-17-9-10-20-15/h5-7,11,14H,3-4,8-10H2,1-2H3/i7D,11D
InChIKeyJTWPCEWFCMQMEO-CJVWNTGVSA-N
MW277.36 g/mol
LogP2.91
Rot. Bonds6

About methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate

methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate (PubChem CID 138969207) has the molecular formula C16H21NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate
PubChem CID138969207
Molecular FormulaC16H21NO3
Molecular Weight277.36 g/mol
Exact Mass277.16
IUPAC Namemethyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate
SMILES[2H]c1ccc(C(CCCC)C(=O)OC)c([2H])c1C1=NCCO1
InChIInChI=1S/C16H21NO3/c1-3-4-8-14(16(18)19-2)12-6-5-7-13(11-12)15-17-9-10-20-15/h5-7,11,14H,3-4,8-10H2,1-2H3/i7D,11D
InChIKeyJTWPCEWFCMQMEO-CJVWNTGVSA-N
XLogP2.91
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate?
The IUPAC name of methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate (CID 138969207) is methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate.
What is the SMILES notation for methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate?
The canonical SMILES for methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate is [2H]c1ccc(C(CCCC)C(=O)OC)c([2H])c1C1=NCCO1.
What is the InChIKey of methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate?
The InChIKey is JTWPCEWFCMQMEO-CJVWNTGVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-8-14(16(18)19-2)12-6-5-7-13(11-12)15-17-9-10-20-15/h5-7,11,14H,3-4,8-10H2,1-2H3/i7D,11D.
What are the key properties of methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate?
methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate has a molecular weight of 277.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-dideuterio-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate is sourced from PubChem (CID 138969207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).