(6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H23N3O4S — CID 131716125

IUPAC(6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[N+]1(CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)c4ccccc4)[C@H]3SC2)CCCC1
InChIInChI=1S/C20H23N3O4S/c1-23(9-5-6-10-23)11-14-12-28-19-15(18(25)22(19)16(14)20(26)27)21-17(24)13-7-3-2-4-8-13/h2-4,7-8,15,19H,5-6,9-12H2,1H3,(H-,21,24,26,27)/t15?,19-/m1/s1
InChIKeyQQAFZPZIXQZUGD-XCWJXAQQSA-N
MW401.49 g/mol
LogP-0.06
Rot. Bonds5

About (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131716125) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131716125
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name(6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[N+]1(CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)c4ccccc4)[C@H]3SC2)CCCC1
InChIInChI=1S/C20H23N3O4S/c1-23(9-5-6-10-23)11-14-12-28-19-15(18(25)22(19)16(14)20(26)27)21-17(24)13-7-3-2-4-8-13/h2-4,7-8,15,19H,5-6,9-12H2,1H3,(H-,21,24,26,27)/t15?,19-/m1/s1
InChIKeyQQAFZPZIXQZUGD-XCWJXAQQSA-N
XLogP-0.06
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (6R)-7-benzamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008958
(6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium
CID 58872622
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008022
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
7-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 45358173
(7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 171336482
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 134687035
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrate;dihydrochloride
CID 173234306
(6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7282223
(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88600777
(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18607385

Frequently Asked Questions

What is the IUPAC name of (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131716125) is (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[N+]1(CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)c4ccccc4)[C@H]3SC2)CCCC1.
What is the InChIKey of (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QQAFZPZIXQZUGD-XCWJXAQQSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-23(9-5-6-10-23)11-14-12-28-19-15(18(25)22(19)16(14)20(26)27)21-17(24)13-7-3-2-4-8-13/h2-4,7-8,15,19H,5-6,9-12H2,1H3,(H-,21,24,26,27)/t15?,19-/m1/s1.
What are the key properties of (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 401.49 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131716125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).