2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid

C16H23NO5 — CID 86714977

IUPAC2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid
SMILESC[C@@H]1C/C=C/C[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2COC1=O
InChIInChI=1S/C16H23NO5/c1-11-5-2-3-6-12(9-14(18)19)15(20)17-8-4-7-13(17)10-22-16(11)21/h2-3,11-13H,4-10H2,1H3,(H,18,19)/b3-2+/t11-,12+,13+/m1/s1
InChIKeyPEDLWHWNLQLNDB-HZZZHAEWSA-N
MW309.36 g/mol
LogP1.60
Rot. Bonds2

About 2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid

2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid (PubChem CID 86714977) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid
PubChem CID86714977
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid
SMILESC[C@@H]1C/C=C/C[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2COC1=O
InChIInChI=1S/C16H23NO5/c1-11-5-2-3-6-12(9-14(18)19)15(20)17-8-4-7-13(17)10-22-16(11)21/h2-3,11-13H,4-10H2,1H3,(H,18,19)/b3-2+/t11-,12+,13+/m1/s1
InChIKeyPEDLWHWNLQLNDB-HZZZHAEWSA-N
XLogP1.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid (CID 86714977) is 2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid is C[C@@H]1C/C=C/C[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2COC1=O.
What is the InChIKey of 2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid?
The InChIKey is PEDLWHWNLQLNDB-HZZZHAEWSA-N. The full InChI is InChI=1S/C16H23NO5/c1-11-5-2-3-6-12(9-14(18)19)15(20)17-8-4-7-13(17)10-22-16(11)21/h2-3,11-13H,4-10H2,1H3,(H,18,19)/b3-2+/t11-,12+,13+/m1/s1.
What are the key properties of 2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid?
2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid has a molecular weight of 309.36 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5E,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetic acid is sourced from PubChem (CID 86714977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).