(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

C15H21N3O5S — CID 67788148

IUPAC(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
SMILES[H]/N=C(\C)N1CC(O)C(SC2=C(C(=O)O)N3C(=O)C(C(C)O)[C@H]3C2)C1
InChIInChI=1S/C15H21N3O5S/c1-6(19)12-8-3-10(13(15(22)23)18(8)14(12)21)24-11-5-17(7(2)16)4-9(11)20/h6,8-9,11-12,16,19-20H,3-5H2,1-2H3,(H,22,23)/b16-7+/t6?,8-,9?,11?,12?/m1/s1
InChIKeyCEKKUBISAQFNLN-VEQICBPTSA-N
MW355.42 g/mol
LogP-0.33
Rot. Bonds4

About (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

(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 (PubChem CID 67788148) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67788148
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name(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
SMILES[H]/N=C(\C)N1CC(O)C(SC2=C(C(=O)O)N3C(=O)C(C(C)O)[C@H]3C2)C1
InChIInChI=1S/C15H21N3O5S/c1-6(19)12-8-3-10(13(15(22)23)18(8)14(12)21)24-11-5-17(7(2)16)4-9(11)20/h6,8-9,11-12,16,19-20H,3-5H2,1-2H3,(H,22,23)/b16-7+/t6?,8-,9?,11?,12?/m1/s1
InChIKeyCEKKUBISAQFNLN-VEQICBPTSA-N
XLogP-0.33
TPSA125.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70382622
(5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787832
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787715
6-(1-hydroxyethyl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13231314
6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyrimidin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22819768
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787805
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22828155
(5R,6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70532448
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11723026

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\C)N1CC(O)C(SC2=C(C(=O)O)N3C(=O)C(C(C)O)[C@H]3C2)C1.
What is the InChIKey of (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?
The InChIKey is CEKKUBISAQFNLN-VEQICBPTSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-6(19)12-8-3-10(13(15(22)23)18(8)14(12)21)24-11-5-17(7(2)16)4-9(11)20/h6,8-9,11-12,16,19-20H,3-5H2,1-2H3,(H,22,23)/b16-7+/t6?,8-,9?,11?,12?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.42 g/mol, XLogP of -0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67788148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).