1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H37F3N4O8S — CID 139726075

IUPAC1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)C1=C(SC2CN(C)C(=NC(=O)C(F)(F)F)N(C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C27H37F3N4O8S/c1-13-19-18(14(2)35)22(36)34(19)20(23(37)40-15(3)41-26(39)42-16-9-7-6-8-10-16)21(13)43-17-11-32(4)25(33(5)12-17)31-24(38)27(28,29)30/h13-19,35H,6-12H2,1-5H3/b31-25-/t13-,14-,15?,17?,18-,19-/m1/s1
InChIKeySJSLXYKGDNINEH-GDQVTGEFSA-N
MW634.67 g/mol
LogP2.85
Rot. Bonds7

About 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 139726075) has the molecular formula C27H37F3N4O8S and a molecular weight of 634.67 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID139726075
Molecular FormulaC27H37F3N4O8S
Molecular Weight634.67 g/mol
Exact Mass634.23
IUPAC Name1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)C1=C(SC2CN(C)C(=NC(=O)C(F)(F)F)N(C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C27H37F3N4O8S/c1-13-19-18(14(2)35)22(36)34(19)20(23(37)40-15(3)41-26(39)42-16-9-7-6-8-10-16)21(13)43-17-11-32(4)25(33(5)12-17)31-24(38)27(28,29)30/h13-19,35H,6-12H2,1-5H3/b31-25-/t13-,14-,15?,17?,18-,19-/m1/s1
InChIKeySJSLXYKGDNINEH-GDQVTGEFSA-N
XLogP2.85
TPSA138.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.67
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
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CID 131728004
1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131727999
(4R,5S,6S)-3-(1-cyclohexylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261106
(4R,5S,6S)-3-(1-cyclopentylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261039
(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
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(4R,5S,6S)-3-[(3R)-1-(cyclopentylmethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
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CID 10211883
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CID 59936383
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CID 163808851
(4R,5S,6S)-3-(1-acetylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24783784

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 139726075) is 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(SC2CN(C)C(=NC(=O)C(F)(F)F)N(C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SJSLXYKGDNINEH-GDQVTGEFSA-N. The full InChI is InChI=1S/C27H37F3N4O8S/c1-13-19-18(14(2)35)22(36)34(19)20(23(37)40-15(3)41-26(39)42-16-9-7-6-8-10-16)21(13)43-17-11-32(4)25(33(5)12-17)31-24(38)27(28,29)30/h13-19,35H,6-12H2,1-5H3/b31-25-/t13-,14-,15?,17?,18-,19-/m1/s1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 634.67 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[[1,3-dimethyl-2-(2,2,2-trifluoroacetyl)imino-1,3-diazinan-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 139726075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).