(5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C10H13IN2O3 — CID 122590185

IUPAC(5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2C[C@H]1C(I)=CC2CO
InChIInChI=1S/C10H13IN2O3/c1-2-3-16-13-9-5-12(10(13)15)7(6-14)4-8(9)11/h2,4,7,9,14H,1,3,5-6H2/t7?,9-/m0/s1
InChIKeyAVMFIRANRVTNKH-NETXQHHPSA-N
MW336.13 g/mol
LogP0.90
Rot. Bonds4

About (5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

(5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 122590185) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is (5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name(5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID122590185
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Name(5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2C[C@H]1C(I)=CC2CO
InChIInChI=1S/C10H13IN2O3/c1-2-3-16-13-9-5-12(10(13)15)7(6-14)4-8(9)11/h2,4,7,9,14H,1,3,5-6H2/t7?,9-/m0/s1
InChIKeyAVMFIRANRVTNKH-NETXQHHPSA-N
XLogP0.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of (5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 122590185) is (5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for (5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for (5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2C[C@H]1C(I)=CC2CO.
What is the InChIKey of (5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is AVMFIRANRVTNKH-NETXQHHPSA-N. The full InChI is InChI=1S/C10H13IN2O3/c1-2-3-16-13-9-5-12(10(13)15)7(6-14)4-8(9)11/h2,4,7,9,14H,1,3,5-6H2/t7?,9-/m0/s1.
What are the key properties of (5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
(5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 336.13 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 122590185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).