methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate

C20H29NO4 — CID 145437835

IUPACmethyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate
SMILESCOC(=O)C(C)[C@@H]1CCCCOCCCCc2ccccc2C(=O)N1
InChIInChI=1S/C20H29NO4/c1-15(20(23)24-2)18-12-6-8-14-25-13-7-5-10-16-9-3-4-11-17(16)19(22)21-18/h3-4,9,11,15,18H,5-8,10,12-14H2,1-2H3,(H,21,22)/t15?,18-/m0/s1
InChIKeyHIGSLVJWKZKLDE-PKHIMPSTSA-N
MW347.45 g/mol
LogP3.12
Rot. Bonds2

About methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate

methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate (PubChem CID 145437835) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate
PubChem CID145437835
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Namemethyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate
SMILESCOC(=O)C(C)[C@@H]1CCCCOCCCCc2ccccc2C(=O)N1
InChIInChI=1S/C20H29NO4/c1-15(20(23)24-2)18-12-6-8-14-25-13-7-5-10-16-9-3-4-11-17(16)19(22)21-18/h3-4,9,11,15,18H,5-8,10,12-14H2,1-2H3,(H,21,22)/t15?,18-/m0/s1
InChIKeyHIGSLVJWKZKLDE-PKHIMPSTSA-N
XLogP3.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate?
The IUPAC name of methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate (CID 145437835) is methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate.
What is the SMILES notation for methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate?
The canonical SMILES for methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate is COC(=O)C(C)[C@@H]1CCCCOCCCCc2ccccc2C(=O)N1.
What is the InChIKey of methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate?
The InChIKey is HIGSLVJWKZKLDE-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H29NO4/c1-15(20(23)24-2)18-12-6-8-14-25-13-7-5-10-16-9-3-4-11-17(16)19(22)21-18/h3-4,9,11,15,18H,5-8,10,12-14H2,1-2H3,(H,21,22)/t15?,18-/m0/s1.
What are the key properties of methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate?
methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate has a molecular weight of 347.45 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-2-oxo-9-oxa-3-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-4-yl]propanoate is sourced from PubChem (CID 145437835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).