(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H19NO6 — CID 67901492

IUPAC(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)O)C(=CC(=O)OCc3ccccc3)C[C@H]12
InChIInChI=1S/C18H19NO6/c1-10(20)15-13-7-12(16(18(23)24)19(13)17(15)22)8-14(21)25-9-11-5-3-2-4-6-11/h2-6,8,10,13,15-16,20H,7,9H2,1H3,(H,23,24)/t10-,13-,15-,16-/m1/s1
InChIKeyNLLUMCXINVRPLP-YEHMFOAPSA-N
MW345.35 g/mol
LogP0.72
Rot. Bonds5

About (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67901492) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67901492
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)O)C(=CC(=O)OCc3ccccc3)C[C@H]12
InChIInChI=1S/C18H19NO6/c1-10(20)15-13-7-12(16(18(23)24)19(13)17(15)22)8-14(21)25-9-11-5-3-2-4-6-11/h2-6,8,10,13,15-16,20H,7,9H2,1H3,(H,23,24)/t10-,13-,15-,16-/m1/s1
InChIKeyNLLUMCXINVRPLP-YEHMFOAPSA-N
XLogP0.72
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67901492) is (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)O)C(=CC(=O)OCc3ccccc3)C[C@H]12.
What is the InChIKey of (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NLLUMCXINVRPLP-YEHMFOAPSA-N. The full InChI is InChI=1S/C18H19NO6/c1-10(20)15-13-7-12(16(18(23)24)19(13)17(15)22)8-14(21)25-9-11-5-3-2-4-6-11/h2-6,8,10,13,15-16,20H,7,9H2,1H3,(H,23,24)/t10-,13-,15-,16-/m1/s1.
What are the key properties of (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67901492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).