6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H17NO4S — CID 57164476

IUPAC6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C1CC(Sc1ccccc1)C2C(=O)O
InChIInChI=1S/C15H17NO4S/c1-8(17)12-10-7-11(21-9-5-3-2-4-6-9)13(15(19)20)16(10)14(12)18/h2-6,8,10-13,17H,7H2,1H3,(H,19,20)
InChIKeyAMLYRQLRCPZBTI-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.21
Rot. Bonds4

About 6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57164476) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57164476
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C1CC(Sc1ccccc1)C2C(=O)O
InChIInChI=1S/C15H17NO4S/c1-8(17)12-10-7-11(21-9-5-3-2-4-6-9)13(15(19)20)16(10)14(12)18/h2-6,8,10-13,17H,7H2,1H3,(H,19,20)
InChIKeyAMLYRQLRCPZBTI-UHFFFAOYSA-N
XLogP1.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515283
(5R)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 163522695
6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70611610
trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
(2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57094990
benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526337
6-(1-hydroxyethyl)-7-oxo-3-pyridin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56626731
methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10095382
2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033547
(2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88597798
(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)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56638597

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57164476) is 6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(O)C1C(=O)N2C1CC(Sc1ccccc1)C2C(=O)O.
What is the InChIKey of 6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is AMLYRQLRCPZBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-8(17)12-10-7-11(21-9-5-3-2-4-6-9)13(15(19)20)16(10)14(12)18/h2-6,8,10-13,17H,7H2,1H3,(H,19,20).
What are the key properties of 6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57164476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).