prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C22H25NO7S — CID 70362177

IUPACprop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2CC(COc3ccccc3)(C(=O)OCC=C)S[C@H]12
InChIInChI=1S/C22H25NO7S/c1-4-11-27-20(25)22(14-29-16-9-7-6-8-10-16)13-23-18(24)17(19(23)31-22)15(3)30-21(26)28-12-5-2/h4-10,15,17,19H,1-2,11-14H2,3H3/t15-,17+,19-,22?/m1/s1
InChIKeyUDXGWAQUXSEZOH-XDIRJTNKSA-N
MW447.51 g/mol
LogP2.79
Rot. Bonds10

About prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 70362177) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID70362177
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Nameprop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2CC(COc3ccccc3)(C(=O)OCC=C)S[C@H]12
InChIInChI=1S/C22H25NO7S/c1-4-11-27-20(25)22(14-29-16-9-7-6-8-10-16)13-23-18(24)17(19(23)31-22)15(3)30-21(26)28-12-5-2/h4-10,15,17,19H,1-2,11-14H2,3H3/t15-,17+,19-,22?/m1/s1
InChIKeyUDXGWAQUXSEZOH-XDIRJTNKSA-N
XLogP2.79
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 67864592
prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 56614977
(5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70471326
1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67894438
(5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70554068
prop-2-enyl (4S,5R,6S)-3-ethyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;triphenylphosphane
CID 91559486
tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate
CID 18604780
2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
CID 87901982
prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57167317
prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56638212
prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10827922
prop-2-enyl (5R,6S)-3-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]methyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70362078

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 70362177) is prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2CC(COc3ccccc3)(C(=O)OCC=C)S[C@H]12.
What is the InChIKey of prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is UDXGWAQUXSEZOH-XDIRJTNKSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-4-11-27-20(25)22(14-29-16-9-7-6-8-10-16)13-23-18(24)17(19(23)31-22)15(3)30-21(26)28-12-5-2/h4-10,15,17,19H,1-2,11-14H2,3H3/t15-,17+,19-,22?/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 70362177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).