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

C11H14N2O5 — CID 14329114

IUPAC(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C11H14N2O5/c1-4(14)8-7-3-6(12-5(2)15)9(11(17)18)13(7)10(8)16/h4,7-8,14H,3H2,1-2H3,(H,12,15)(H,17,18)/t4-,7-,8-/m1/s1
InChIKeyIBECAXAAQIARRF-FOPMIJGASA-N
MW254.24 g/mol
LogP-0.97
Rot. Bonds3

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

(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14329114) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID14329114
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C11H14N2O5/c1-4(14)8-7-3-6(12-5(2)15)9(11(17)18)13(7)10(8)16/h4,7-8,14H,3H2,1-2H3,(H,12,15)(H,17,18)/t4-,7-,8-/m1/s1
InChIKeyIBECAXAAQIARRF-FOPMIJGASA-N
XLogP-0.97
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163056121
(5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22823149
(5R,6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70532448
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11723026
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15985093
(5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844617
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844823
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908730
6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyrimidin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22819768
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1-phenylethenyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10732887
6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21059813

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14329114) is (5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)NC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.
What is the InChIKey of (5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IBECAXAAQIARRF-FOPMIJGASA-N. The full InChI is InChI=1S/C11H14N2O5/c1-4(14)8-7-3-6(12-5(2)15)9(11(17)18)13(7)10(8)16/h4,7-8,14H,3H2,1-2H3,(H,12,15)(H,17,18)/t4-,7-,8-/m1/s1.
What are the key properties of (5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of -0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 14329114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).