(2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H18N2O4S — CID 67716413

IUPAC(2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(/C=C2/CCN(C3CC3)C2=O)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-15(7-8-4-5-16(13(8)19)9-2-3-9)12(14(20)21)17-10(18)6-11(17)22-15/h7,9,11-12H,2-6H2,1H3,(H,20,21)/b8-7-/t11-,12+,15+/m1/s1
InChIKeyQTCXUCMZEVBKBE-HTWGFUACSA-N
MW322.39 g/mol
LogP0.82
Rot. Bonds3

About (2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67716413) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67716413
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(/C=C2/CCN(C3CC3)C2=O)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-15(7-8-4-5-16(13(8)19)9-2-3-9)12(14(20)21)17-10(18)6-11(17)22-15/h7,9,11-12H,2-6H2,1H3,(H,20,21)/b8-7-/t11-,12+,15+/m1/s1
InChIKeyQTCXUCMZEVBKBE-HTWGFUACSA-N
XLogP0.82
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67716413) is (2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@]1(/C=C2/CCN(C3CC3)C2=O)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QTCXUCMZEVBKBE-HTWGFUACSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-15(7-8-4-5-16(13(8)19)9-2-3-9)12(14(20)21)17-10(18)6-11(17)22-15/h7,9,11-12H,2-6H2,1H3,(H,20,21)/b8-7-/t11-,12+,15+/m1/s1.
What are the key properties of (2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67716413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).