(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

C14H19N3O4 — CID 10637457

IUPAC(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
SMILES[H]/N=C(\C)N1CC[C@H]2C(=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1
InChIInChI=1S/C14H19N3O4/c1-6(18)10-11-8-3-4-16(7(2)15)5-9(8)12(14(20)21)17(11)13(10)19/h6,8,10-11,15,18H,3-5H2,1-2H3,(H,20,21)/b15-7+/t6-,8+,10-,11-/m1/s1
InChIKeyGFAWGAPIRZIEIF-GQKHDPGESA-N
MW293.32 g/mol
LogP-0.13
Rot. Bonds2

About (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

(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 (PubChem CID 10637457) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10637457
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(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
SMILES[H]/N=C(\C)N1CC[C@H]2C(=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1
InChIInChI=1S/C14H19N3O4/c1-6(18)10-11-8-3-4-16(7(2)15)5-9(8)12(14(20)21)17(11)13(10)19/h6,8,10-11,15,18H,3-5H2,1-2H3,(H,20,21)/b15-7+/t6-,8+,10-,11-/m1/s1
InChIKeyGFAWGAPIRZIEIF-GQKHDPGESA-N
XLogP-0.13
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 15238379
(5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15117469
(5R)-3-(1-ethanimidoyl-4-hydroxypyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67788148
(5R,6S)-3-[(3S)-1-(2-fluoroethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15117466
(4R,5S,6S)-3-[(3S,5S)-5-[[(3S)-1-ethanimidoylpyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67617574
(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-imino-2-(4-methyl-3-oxopiperazin-1-yl)ethyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839791
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
(4R,5R,6S)-3-[(3S,5S)-5-carbamoyl-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14499023
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
potassium 1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 74993953
(5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139640998

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\C)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-ethanimidoyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid?
The InChIKey is GFAWGAPIRZIEIF-GQKHDPGESA-N. The full InChI is InChI=1S/C14H19N3O4/c1-6(18)10-11-8-3-4-16(7(2)15)5-9(8)12(14(20)21)17(11)13(10)19/h6,8,10-11,15,18H,3-5H2,1-2H3,(H,20,21)/b15-7+/t6-,8+,10-,11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 293.32 g/mol, XLogP of -0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10637457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).