(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

C16H23NO6 — CID 101005056

IUPAC(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
SMILESCC(=O)O[C@H](C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C)C(C)C
InChIInChI=1S/C16H23NO6/c1-6(2)14(23-9(5)19)10-7(3)12-11(8(4)18)15(20)17(12)13(10)16(21)22/h6-8,11-12,14,18H,1-5H3,(H,21,22)/t7-,8+,11+,12?,14-/m0/s1
InChIKeyMBKLNUDQQDLKPS-XMVUYNHOSA-N
MW325.36 g/mol
LogP0.77
Rot. Bonds5

About (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

(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 (PubChem CID 101005056) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101005056
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(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
SMILESCC(=O)O[C@H](C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C)C(C)C
InChIInChI=1S/C16H23NO6/c1-6(2)14(23-9(5)19)10-7(3)12-11(8(4)18)15(20)17(12)13(10)16(21)22/h6-8,11-12,14,18H,1-5H3,(H,21,22)/t7-,8+,11+,12?,14-/m0/s1
InChIKeyMBKLNUDQQDLKPS-XMVUYNHOSA-N
XLogP0.77
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(4R,5S,6S)-3-(1-acetylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24783784
(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
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(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
(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
(4R,5R,6S)-3-diethoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 23635709
6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434348
(4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434488
(4R,5S,6S)-3-diphenoxyphosphoryl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844183
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73349824
methyl (4R)-6-(1-hydroxyethyl)-3-methoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59969693

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)O[C@H](C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C)C(C)C.
What is the InChIKey of (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?
The InChIKey is MBKLNUDQQDLKPS-XMVUYNHOSA-N. The full InChI is InChI=1S/C16H23NO6/c1-6(2)14(23-9(5)19)10-7(3)12-11(8(4)18)15(20)17(12)13(10)16(21)22/h6-8,11-12,14,18H,1-5H3,(H,21,22)/t7-,8+,11+,12?,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 325.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101005056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).