(1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid

C14H18N2O5 — CID 10756190

IUPAC(1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
SMILESCC(=O)N1CC[C@H]2C(=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1
InChIInChI=1S/C14H18N2O5/c1-6(17)10-11-8-3-4-15(7(2)18)5-9(8)12(14(20)21)16(11)13(10)19/h6,8,10-11,17H,3-5H2,1-2H3,(H,20,21)/t6-,8+,10-,11-/m1/s1
InChIKeyNISMTYIIDROLQH-NGELQDPLSA-N
MW294.31 g/mol
LogP-0.59
Rot. Bonds2

About (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid

(1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid (PubChem CID 10756190) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
PubChem CID10756190
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
SMILESCC(=O)N1CC[C@H]2C(=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1
InChIInChI=1S/C14H18N2O5/c1-6(17)10-11-8-3-4-15(7(2)18)5-9(8)12(14(20)21)16(11)13(10)19/h6,8,10-11,17H,3-5H2,1-2H3,(H,20,21)/t6-,8+,10-,11-/m1/s1
InChIKeyNISMTYIIDROLQH-NGELQDPLSA-N
XLogP-0.59
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid with MolForge

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Related Compounds

(1S,2R,3S)-9-ethanimidoyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 10637457
(1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 15238379
(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
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
potassium 1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 74993953
potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
CID 23674398
(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
(1S,5S,8aS,8bR)-5-(2-hydroxyethoxy)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 10473013
(1R,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid
CID 67797404
(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,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
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid?
The IUPAC name of (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid (CID 10756190) is (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid is CC(=O)N1CC[C@H]2C(=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1.
What is the InChIKey of (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid?
The InChIKey is NISMTYIIDROLQH-NGELQDPLSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-6(17)10-11-8-3-4-15(7(2)18)5-9(8)12(14(20)21)16(11)13(10)19/h6,8,10-11,17H,3-5H2,1-2H3,(H,20,21)/t6-,8+,10-,11-/m1/s1.
What are the key properties of (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid?
(1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid is sourced from PubChem (CID 10756190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).