(6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H17N3O3S2 — CID 139629905

IUPAC(6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(CS[C@H]3CCNC3)CS[C@H]12
InChIInChI=1S/C12H17N3O3S2/c13-8-10(16)15-9(12(17)18)6(5-20-11(8)15)4-19-7-1-2-14-3-7/h7-8,11,14H,1-5,13H2,(H,17,18)/t7-,8+,11+/m0/s1
InChIKeyCQBFVHQLWWJRQN-VAOFZXAKSA-N
MW315.42 g/mol
LogP-0.34
Rot. Bonds4

About (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139629905) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID139629905
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name(6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(CS[C@H]3CCNC3)CS[C@H]12
InChIInChI=1S/C12H17N3O3S2/c13-8-10(16)15-9(12(17)18)6(5-20-11(8)15)4-19-7-1-2-14-3-7/h7-8,11,14H,1-5,13H2,(H,17,18)/t7-,8+,11+/m0/s1
InChIKeyCQBFVHQLWWJRQN-VAOFZXAKSA-N
XLogP-0.34
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
7-amino-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21299198
(6R)-7-amino-3-[(5-methyl-2H-triazol-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587035
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6R)-7-amino-3-[(4-carboxy-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67895271
(6R,7S)-7-amino-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135602153
(6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67941350
(6R)-7-amino-3-[(3-methyltriazol-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70605827

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139629905) is (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(CS[C@H]3CCNC3)CS[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is CQBFVHQLWWJRQN-VAOFZXAKSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c13-8-10(16)15-9(12(17)18)6(5-20-11(8)15)4-19-7-1-2-14-3-7/h7-8,11,14H,1-5,13H2,(H,17,18)/t7-,8+,11+/m0/s1.
What are the key properties of (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139629905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).