3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid

C22H27NO9S — CID 44628396

IUPAC3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid
SMILESCC12OC(=O)C1(C(O)C1CCCCC1)NC(=O)C2CCOS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H27NO9S/c1-21-16(10-11-31-33(29,30)15-9-5-8-14(12-15)19(26)27)18(25)23-22(21,20(28)32-21)17(24)13-6-3-2-4-7-13/h5,8-9,12-13,16-17,24H,2-4,6-7,10-11H2,1H3,(H,23,25)(H,26,27)
InChIKeyJLCCVSACIQDIHS-UHFFFAOYSA-N
MW481.52 g/mol
LogP1.22
Rot. Bonds8

About 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid

3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid (PubChem CID 44628396) has the molecular formula C22H27NO9S and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid
PubChem CID44628396
Molecular FormulaC22H27NO9S
Molecular Weight481.52 g/mol
Exact Mass481.14
IUPAC Name3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid
SMILESCC12OC(=O)C1(C(O)C1CCCCC1)NC(=O)C2CCOS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H27NO9S/c1-21-16(10-11-31-33(29,30)15-9-5-8-14(12-15)19(26)27)18(25)23-22(21,20(28)32-21)17(24)13-6-3-2-4-7-13/h5,8-9,12-13,16-17,24H,2-4,6-7,10-11H2,1H3,(H,23,25)(H,26,27)
InChIKeyJLCCVSACIQDIHS-UHFFFAOYSA-N
XLogP1.22
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid with MolForge

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Related Compounds

2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate
CID 44628548
[(S)-cyclohexyl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
CID 142930940
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
CID 91776870
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-3-hydroxycyclohexyl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(2R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;methane;oxolan-2-ylboranuide
CID 157453819
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
CID 106206466
3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid
CID 68511981
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
3-[(2-oxopiperidin-3-yl)sulfamoyl]benzoic acid
CID 62091993
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-acetyl-N-(2-cyclohexyl-2-hydroxyethyl)benzenesulfonamide
CID 90498860

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid?
The IUPAC name of 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid (CID 44628396) is 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid.
What is the SMILES notation for 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid?
The canonical SMILES for 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid is CC12OC(=O)C1(C(O)C1CCCCC1)NC(=O)C2CCOS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid?
The InChIKey is JLCCVSACIQDIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO9S/c1-21-16(10-11-31-33(29,30)15-9-5-8-14(12-15)19(26)27)18(25)23-22(21,20(28)32-21)17(24)13-6-3-2-4-7-13/h5,8-9,12-13,16-17,24H,2-4,6-7,10-11H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid?
3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid has a molecular weight of 481.52 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid is sourced from PubChem (CID 44628396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).