2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H22Cl3N3O7S — CID 139725830

IUPAC2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCCCOC(=O)NC1S[C@@H]2CC(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C1COC(N)=O
InChIInChI=1S/C17H22Cl3N3O7S/c1-2-3-4-5-28-16(27)22-13-9(7-29-15(21)26)12(14(25)30-8-17(18,19)20)23-10(24)6-11(23)31-13/h11,13H,2-8H2,1H3,(H2,21,26)(H,22,27)/t11-,13?/m1/s1
InChIKeyNTVJEZLQETYTPY-JTDNENJMSA-N
MW518.80 g/mol
LogP2.80
Rot. Bonds9

About 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139725830) has the molecular formula C17H22Cl3N3O7S and a molecular weight of 518.80 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID139725830
Molecular FormulaC17H22Cl3N3O7S
Molecular Weight518.80 g/mol
Exact Mass517.02
IUPAC Name2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCCCOC(=O)NC1S[C@@H]2CC(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C1COC(N)=O
InChIInChI=1S/C17H22Cl3N3O7S/c1-2-3-4-5-28-16(27)22-13-9(7-29-15(21)26)12(14(25)30-8-17(18,19)20)23-10(24)6-11(23)31-13/h11,13H,2-8H2,1H3,(H2,21,26)(H,22,27)/t11-,13?/m1/s1
InChIKeyNTVJEZLQETYTPY-JTDNENJMSA-N
XLogP2.80
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.80
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56617954
heptyl N-[(3R)-2-oxoazetidin-3-yl]carbamate
CID 86282211
octyl N-[(1S)-2-oxocyclobutyl]carbamate
CID 147728041
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18595322
(5R)-3-(carbamoyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67828995
ethane;pentyl carbamate
CID 142339635
octacosyl carbamate
CID 160925840
butyl 2,2,2-trichloroethyl carbonate
CID 6420663
[(E)-non-3-enyl] N-[(3S)-2-oxoazetidin-3-yl]carbamate
CID 86282351
octadecyl N-cyclohexylcarbamate
CID 70449091

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139725830) is 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCCOC(=O)NC1S[C@@H]2CC(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C1COC(N)=O.
What is the InChIKey of 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is NTVJEZLQETYTPY-JTDNENJMSA-N. The full InChI is InChI=1S/C17H22Cl3N3O7S/c1-2-3-4-5-28-16(27)22-13-9(7-29-15(21)26)12(14(25)30-8-17(18,19)20)23-10(24)6-11(23)31-13/h11,13H,2-8H2,1H3,(H2,21,26)(H,22,27)/t11-,13?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 518.80 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-4-(pentoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139725830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).