bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H39N3O4S — CID 161406211

IUPACbis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCN(CC)CC.CCN(CC)CC.O=C(O)C1=C(CO)CS[C@@H]2CC(=O)N12
InChIInChI=1S/C8H9NO4S.2C6H15N/c10-2-4-3-14-6-1-5(11)9(6)7(4)8(12)13;2*1-4-7(5-2)6-3/h6,10H,1-3H2,(H,12,13);2*4-6H2,1-3H3/t6-;;/m1../s1
InChIKeyVUWJIHXNRCHPNP-QYCVXMPOSA-N
MW417.62 g/mol
LogP2.32
Rot. Bonds8

About bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 161406211) has the molecular formula C20H39N3O4S and a molecular weight of 417.62 g/mol. Its IUPAC name is bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Namebis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID161406211
Molecular FormulaC20H39N3O4S
Molecular Weight417.62 g/mol
Exact Mass417.27
IUPAC Namebis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCN(CC)CC.CCN(CC)CC.O=C(O)C1=C(CO)CS[C@@H]2CC(=O)N12
InChIInChI=1S/C8H9NO4S.2C6H15N/c10-2-4-3-14-6-1-5(11)9(6)7(4)8(12)13;2*1-4-7(5-2)6-3/h6,10H,1-3H2,(H,12,13);2*4-6H2,1-3H3/t6-;;/m1../s1
InChIKeyVUWJIHXNRCHPNP-QYCVXMPOSA-N
XLogP2.32
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70165325
N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67869107
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454
(6S)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790783
3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21439015
3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
CID 175866003
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223
3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 141441596
(6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18652160
3-[(3,4-dihydroxyphenyl)sulfonylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139618529
(6R)-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 143301136
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582

Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 161406211) is bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN(CC)CC.CCN(CC)CC.O=C(O)C1=C(CO)CS[C@@H]2CC(=O)N12.
What is the InChIKey of bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VUWJIHXNRCHPNP-QYCVXMPOSA-N. The full InChI is InChI=1S/C8H9NO4S.2C6H15N/c10-2-4-3-14-6-1-5(11)9(6)7(4)8(12)13;2*1-4-7(5-2)6-3/h6,10H,1-3H2,(H,12,13);2*4-6H2,1-3H3/t6-;;/m1../s1.
What are the key properties of bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 417.62 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 161406211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).