(5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione

C8H11NO3 — CID 67849636

IUPAC(5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(O)[C@H]1C(=O)N2CC(=O)C[C@H]12
InChIInChI=1S/C8H11NO3/c1-4(10)7-6-2-5(11)3-9(6)8(7)12/h4,6-7,10H,2-3H2,1H3/t4?,6-,7-/m1/s1
InChIKeyDPQRAJMFNMHMKU-AMUJUKTHSA-N
MW169.18 g/mol
LogP-0.83
Rot. Bonds1

About (5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione

(5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 67849636) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID67849636
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(O)[C@H]1C(=O)N2CC(=O)C[C@H]12
InChIInChI=1S/C8H11NO3/c1-4(10)7-6-2-5(11)3-9(6)8(7)12/h4,6-7,10H,2-3H2,1H3/t4?,6-,7-/m1/s1
InChIKeyDPQRAJMFNMHMKU-AMUJUKTHSA-N
XLogP-0.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57094990
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18600096
(5R,6S)-6-(hydroxymethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione
CID 155249702
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15016629
(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 131086062
(6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
CID 13065610
(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163056121
methyl 3-bromo-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70553435
3-(2-amino-1-methylsulfinyl-2-oxoethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506621
(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70433055
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione (CID 67849636) is (5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione is CC(O)[C@H]1C(=O)N2CC(=O)C[C@H]12.
What is the InChIKey of (5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is DPQRAJMFNMHMKU-AMUJUKTHSA-N. The full InChI is InChI=1S/C8H11NO3/c1-4(10)7-6-2-5(11)3-9(6)8(7)12/h4,6-7,10H,2-3H2,1H3/t4?,6-,7-/m1/s1.
What are the key properties of (5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione?
(5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 169.18 g/mol, XLogP of -0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 67849636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).