prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C12H14N2O5S — CID 10827922

IUPACprop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=CS[C@H]2[C@@H]([C@@H](C)OC(N)=O)C(=O)N12
InChIInChI=1S/C12H14N2O5S/c1-3-4-18-11(16)7-5-20-10-8(9(15)14(7)10)6(2)19-12(13)17/h3,5-6,8,10H,1,4H2,2H3,(H2,13,17)/t6-,8+,10+/m1/s1
InChIKeyKMIHQXNTWHANMN-PMVVWTBXSA-N
MW298.32 g/mol
LogP0.57
Rot. Bonds5

About prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10827922) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10827922
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Nameprop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=CS[C@H]2[C@@H]([C@@H](C)OC(N)=O)C(=O)N12
InChIInChI=1S/C12H14N2O5S/c1-3-4-18-11(16)7-5-20-10-8(9(15)14(7)10)6(2)19-12(13)17/h3,5-6,8,10H,1,4H2,2H3,(H2,13,17)/t6-,8+,10+/m1/s1
InChIKeyKMIHQXNTWHANMN-PMVVWTBXSA-N
XLogP0.57
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10685539
prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 102002487
methyl (5R)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154446667
prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54405156
(6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18602460
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
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56976889
6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18924817
(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151037664
prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140978861
prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 164848391
prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14373937

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 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) is prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=CS[C@H]2[C@@H]([C@@H](C)OC(N)=O)C(=O)N12.
What is the InChIKey of prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KMIHQXNTWHANMN-PMVVWTBXSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-3-4-18-11(16)7-5-20-10-8(9(15)14(7)10)6(2)19-12(13)17/h3,5-6,8,10H,1,4H2,2H3,(H2,13,17)/t6-,8+,10+/m1/s1.
What are the key properties of prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 298.32 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10827922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).