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

C18H21NO6 — CID 71199122

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(methoxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOCc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1OC
InChIInChI=1S/C18H21NO6/c1-9(20)15-13-7-12(16(18(22)23)19(13)17(15)21)10-4-5-11(8-24-2)14(6-10)25-3/h4-6,9,13,15,20H,7-8H2,1-3H3,(H,22,23)/t9-,13-,15-/m1/s1
InChIKeyYWXZGKHGIKJKLU-XXLQHYSLSA-N
MW347.37 g/mol
LogP1.25
Rot. Bonds6

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(methoxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 71199122) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(methoxymethyl)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-[3-methoxy-4-(methoxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID71199122
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(methoxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOCc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1OC
InChIInChI=1S/C18H21NO6/c1-9(20)15-13-7-12(16(18(22)23)19(13)17(15)21)10-4-5-11(8-24-2)14(6-10)25-3/h4-6,9,13,15,20H,7-8H2,1-3H3,(H,22,23)/t9-,13-,15-/m1/s1
InChIKeyYWXZGKHGIKJKLU-XXLQHYSLSA-N
XLogP1.25
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(methoxymethyl)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-[3-methoxy-4-(methoxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 71199122) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(methoxymethyl)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-[3-methoxy-4-(methoxymethyl)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-[3-methoxy-4-(methoxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COCc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1OC.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(methoxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YWXZGKHGIKJKLU-XXLQHYSLSA-N. The full InChI is InChI=1S/C18H21NO6/c1-9(20)15-13-7-12(16(18(22)23)19(13)17(15)21)10-4-5-11(8-24-2)14(6-10)25-3/h4-6,9,13,15,20H,7-8H2,1-3H3,(H,22,23)/t9-,13-,15-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(methoxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(methoxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-methoxy-4-(methoxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 71199122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).