ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate

C14H24NO8PS — CID 74955390

IUPACethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=CC2C(C(OS(C)(=O)=O)C1)N2P(=O)(OCC)OCC
InChIInChI=1S/C14H24NO8PS/c1-5-20-14(16)10-8-11-13(12(9-10)23-25(4,18)19)15(11)24(17,21-6-2)22-7-3/h8,11-13H,5-7,9H2,1-4H3
InChIKeyQSJWPPNWXPKFCB-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.46
Rot. Bonds9

About ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate

ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 74955390) has the molecular formula C14H24NO8PS and a molecular weight of 397.39 g/mol. Its IUPAC name is ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID74955390
Molecular FormulaC14H24NO8PS
Molecular Weight397.39 g/mol
Exact Mass397.10
IUPAC Nameethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=CC2C(C(OS(C)(=O)=O)C1)N2P(=O)(OCC)OCC
InChIInChI=1S/C14H24NO8PS/c1-5-20-14(16)10-8-11-13(12(9-10)23-25(4,18)19)15(11)24(17,21-6-2)22-7-3/h8,11-13H,5-7,9H2,1-4H3
InChIKeyQSJWPPNWXPKFCB-UHFFFAOYSA-N
XLogP1.46
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 59869335
ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 24889142
ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate
CID 89347649
(3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 175232057
ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate
CID 72650371
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 24888969
[(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate
CID 42599437
ethyl (3R,4S,5R)-5-azido-4-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 175674410
ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59650090
ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane
CID 160646457
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 101471036

Frequently Asked Questions

What is the IUPAC name of ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 74955390) is ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate is CCOC(=O)C1=CC2C(C(OS(C)(=O)=O)C1)N2P(=O)(OCC)OCC.
What is the InChIKey of ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is QSJWPPNWXPKFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO8PS/c1-5-20-14(16)10-8-11-13(12(9-10)23-25(4,18)19)15(11)24(17,21-6-2)22-7-3/h8,11-13H,5-7,9H2,1-4H3.
What are the key properties of ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 1.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 74955390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).