(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H17NO5 — CID 14759712

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CO)cc3)C[C@H]12
InChIInChI=1S/C16H17NO5/c1-8(19)13-12-6-11(10-4-2-9(7-18)3-5-10)14(16(21)22)17(12)15(13)20/h2-5,8,12-13,18-19H,6-7H2,1H3,(H,21,22)/t8-,12-,13-/m1/s1
InChIKeyAQGXCVWCCXOJFX-BZHVJNSISA-N
MW303.31 g/mol
LogP0.59
Rot. Bonds4

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14759712) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID14759712
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CO)cc3)C[C@H]12
InChIInChI=1S/C16H17NO5/c1-8(19)13-12-6-11(10-4-2-9(7-18)3-5-10)14(16(21)22)17(12)15(13)20/h2-5,8,12-13,18-19H,6-7H2,1H3,(H,21,22)/t8-,12-,13-/m1/s1
InChIKeyAQGXCVWCCXOJFX-BZHVJNSISA-N
XLogP0.59
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14759712) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CO)cc3)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is AQGXCVWCCXOJFX-BZHVJNSISA-N. The full InChI is InChI=1S/C16H17NO5/c1-8(19)13-12-6-11(10-4-2-9(7-18)3-5-10)14(16(21)22)17(12)15(13)20/h2-5,8,12-13,18-19H,6-7H2,1H3,(H,21,22)/t8-,12-,13-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 14759712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).