(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H20N2O7 — CID 56620220

IUPAC(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)OC(C)(C)C)[C@@H]2CC1
InChIInChI=1S/C15H20N2O7/c1-15(2,3)24-14(22)16-9-8-6-5-7(13(21)23-4)10(12(19)20)17(8)11(9)18/h8-9H,5-6H2,1-4H3,(H,16,22)(H,19,20)/t8-,9?/m0/s1
InChIKeyNVDREMQLTMSABH-IENPIDJESA-N
MW340.33 g/mol
LogP0.40
Rot. Bonds3

About (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56620220) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56620220
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)OC(C)(C)C)[C@@H]2CC1
InChIInChI=1S/C15H20N2O7/c1-15(2,3)24-14(22)16-9-8-6-5-7(13(21)23-4)10(12(19)20)17(8)11(9)18/h8-9H,5-6H2,1-4H3,(H,16,22)(H,19,20)/t8-,9?/m0/s1
InChIKeyNVDREMQLTMSABH-IENPIDJESA-N
XLogP0.40
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 14854210
(6R,7S)-7-amino-3-methoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15712683
tert-butyl (6R,7S)-3-ethynyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87391013
(6R,7S)-4-tert-butyl-3-chloro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67416790
(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820528
tert-butyl N-[3-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
CID 90748988
tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67675581
tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67674090
tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67414355
(5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 102011005
methyl 3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12896764
(6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57026827

Frequently Asked Questions

What is the IUPAC name of (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56620220) is (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)OC(C)(C)C)[C@@H]2CC1.
What is the InChIKey of (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NVDREMQLTMSABH-IENPIDJESA-N. The full InChI is InChI=1S/C15H20N2O7/c1-15(2,3)24-14(22)16-9-8-6-5-7(13(21)23-4)10(12(19)20)17(8)11(9)18/h8-9H,5-6H2,1-4H3,(H,16,22)(H,19,20)/t8-,9?/m0/s1.
What are the key properties of (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56620220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).