(1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid

C12H16N2O4 — CID 15238379

IUPAC(1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3CCNC[C@H]3[C@H]12
InChIInChI=1S/C12H16N2O4/c1-5(15)8-9-7-4-13-3-2-6(7)10(12(17)18)14(9)11(8)16/h5,7-9,13,15H,2-4H2,1H3,(H,17,18)/t5-,7-,8-,9-/m1/s1
InChIKeyNIUROCWXMYZSKX-ZOQUXTDFSA-N
MW252.27 g/mol
LogP-0.84
Rot. Bonds2

About (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid

(1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid (PubChem CID 15238379) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
PubChem CID15238379
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3CCNC[C@H]3[C@H]12
InChIInChI=1S/C12H16N2O4/c1-5(15)8-9-7-4-13-3-2-6(7)10(12(17)18)14(9)11(8)16/h5,7-9,13,15H,2-4H2,1H3,(H,17,18)/t5-,7-,8-,9-/m1/s1
InChIKeyNIUROCWXMYZSKX-ZOQUXTDFSA-N
XLogP-0.84
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
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
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[[(2R)-morpholin-2-yl]methyl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 150174704
(4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 25105951
(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)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-pyrrolidin-3-ylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 156742810
(1R,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid
CID 67797404
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
(4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54118365
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid?
The IUPAC name of (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) is (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3CCNC[C@H]3[C@H]12.
What is the InChIKey of (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid?
The InChIKey is NIUROCWXMYZSKX-ZOQUXTDFSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-5(15)8-9-7-4-13-3-2-6(7)10(12(17)18)14(9)11(8)16/h5,7-9,13,15H,2-4H2,1H3,(H,17,18)/t5-,7-,8-,9-/m1/s1.
What are the key properties of (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid?
(1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of -0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid is sourced from PubChem (CID 15238379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).