(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C12H20N3OS+ — CID 154413257

IUPAC(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC[N+]1(CC2=CN3C(=O)[C@@H](N)[C@H]3SC2)CCCC1
InChIInChI=1S/C12H20N3OS/c1-15(4-2-3-5-15)7-9-6-14-11(16)10(13)12(14)17-8-9/h6,10,12H,2-5,7-8,13H2,1H3/q+1/t10-,12-/m1/s1
InChIKeyOCKDZJGWUKPSBY-ZYHUDNBSSA-N
MW254.38 g/mol
LogP0.35
Rot. Bonds2

About (6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 154413257) has the molecular formula C12H20N3OS+ and a molecular weight of 254.38 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID154413257
Molecular FormulaC12H20N3OS+
Molecular Weight254.38 g/mol
Exact Mass254.13
IUPAC Name(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC[N+]1(CC2=CN3C(=O)[C@@H](N)[C@H]3SC2)CCCC1
InChIInChI=1S/C12H20N3OS/c1-15(4-2-3-5-15)7-9-6-14-11(16)10(13)12(14)17-8-9/h6,10,12H,2-5,7-8,13H2,1H3/q+1/t10-,12-/m1/s1
InChIKeyOCKDZJGWUKPSBY-ZYHUDNBSSA-N
XLogP0.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate
CID 67450645
[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 154409432
(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride
CID 159891990
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 11069925
(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
(6R,7R)-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;chloride;hydrochloride
CID 131844717
(6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 88700812
(6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57006659
(6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
CID 22827995
(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
(6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
CID 89462053
(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67366303

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 154413257) is (6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is C[N+]1(CC2=CN3C(=O)[C@@H](N)[C@H]3SC2)CCCC1.
What is the InChIKey of (6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is OCKDZJGWUKPSBY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20N3OS/c1-15(4-2-3-5-15)7-9-6-14-11(16)10(13)12(14)17-8-9/h6,10,12H,2-5,7-8,13H2,1H3/q+1/t10-,12-/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 254.38 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 154413257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).