2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H25NO6 — CID 155445166

IUPAC2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OCC(C)C)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C
InChIInChI=1S/C17H25NO6/c1-8(2)6-24-17(22)15-12(7-23-11(5)20)9(3)14-13(10(4)19)16(21)18(14)15/h8-10,13-14,19H,6-7H2,1-5H3/t9-,10+,13+,14?/m0/s1
InChIKeyLRSCDPSZBANLMD-LNJNBUJESA-N
MW339.39 g/mol
LogP0.86
Rot. Bonds6

About 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 155445166) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID155445166
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OCC(C)C)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C
InChIInChI=1S/C17H25NO6/c1-8(2)6-24-17(22)15-12(7-23-11(5)20)9(3)14-13(10(4)19)16(21)18(14)15/h8-10,13-14,19H,6-7H2,1-5H3/t9-,10+,13+,14?/m0/s1
InChIKeyLRSCDPSZBANLMD-LNJNBUJESA-N
XLogP0.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70910653
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
(4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15708835
CID 88877816
CID 88877816
methyl (4R)-6-(1-hydroxyethyl)-3-methoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59969693
(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434513
(4R,5S,6S)-3-(1,3-diaminopropan-2-yloxy)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139637339
(4S,6S)-3-[(1S)-1-acetyloxy-2-methylpropyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 101005056
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
acetyloxymethyl 3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45357490
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 155445166) is 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OCC(C)C)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.
What is the InChIKey of 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is LRSCDPSZBANLMD-LNJNBUJESA-N. The full InChI is InChI=1S/C17H25NO6/c1-8(2)6-24-17(22)15-12(7-23-11(5)20)9(3)14-13(10(4)19)16(21)18(14)15/h8-10,13-14,19H,6-7H2,1-5H3/t9-,10+,13+,14?/m0/s1.
What are the key properties of 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 155445166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).