benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H23NO4 — CID 12796950

IUPACbenzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCC2C(C3(O)CCCCC3)C(=O)N12
InChIInChI=1S/C20H23NO4/c22-18-17(20(24)11-5-2-6-12-20)15-9-10-16(21(15)18)19(23)25-13-14-7-3-1-4-8-14/h1,3-4,7-8,10,15,17,24H,2,5-6,9,11-13H2
InChIKeyNHSGCJUFKGYVHH-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.54
Rot. Bonds4

About benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 12796950) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID12796950
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namebenzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCC2C(C3(O)CCCCC3)C(=O)N12
InChIInChI=1S/C20H23NO4/c22-18-17(20(24)11-5-2-6-12-20)15-9-10-16(21(15)18)19(23)25-13-14-7-3-1-4-8-14/h1,3-4,7-8,10,15,17,24H,2,5-6,9,11-13H2
InChIKeyNHSGCJUFKGYVHH-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23681832
potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 73349823
potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 73354310
sodium (5S,6R)-3-tert-butyl-6-[(S)-hydroxy(phenyl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44310251
sodium (5R,6R)-3-tert-butyl-6-[(R)-hydroxy(phenyl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44310272
sodium (5S,6R)-3-tert-butyl-6-[(R)-hydroxy(phenyl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44310300
sodium (5R,6R)-3-tert-butyl-6-[(S)-hydroxy(phenyl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44310765
2-(Biaryl)carbapenems
CID 443582
benzhydryl 2-[(3R)-2-acetyloxy-3-[(1R)-1-fluoroethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 13799858
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14759712
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068303
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068304

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 12796950) is benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(OCc1ccccc1)C1=CCC2C(C3(O)CCCCC3)C(=O)N12.
What is the InChIKey of benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NHSGCJUFKGYVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-18-17(20(24)11-5-2-6-12-20)15-9-10-16(21(15)18)19(23)25-13-14-7-3-1-4-8-14/h1,3-4,7-8,10,15,17,24H,2,5-6,9,11-13H2.
What are the key properties of benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(1-hydroxycyclohexyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 12796950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).