[2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite

C13H21N4O6S- — CID 164852196

IUPAC[2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
SMILESC[C@@H]1CN[C@@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)[O-])C1
InChIInChI=1S/C13H22N4O6S/c1-8-4-9(14-5-8)7-22-15-12(18)11-3-2-10-6-16(11)13(19)17(10)23-24(20)21/h8-11,14H,2-7H2,1H3,(H,15,18)(H,20,21)/p-1/t8-,9+,10?,11?/m0/s1
InChIKeyHIIPBSHVMWJPJD-IZUQBHJASA-M
MW361.40 g/mol
LogP-0.97
Rot. Bonds6

About [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite

[2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite (PubChem CID 164852196) has the molecular formula C13H21N4O6S- and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite.

Molecular Properties

Compound Name[2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
PubChem CID164852196
Molecular FormulaC13H21N4O6S-
Molecular Weight361.40 g/mol
Exact Mass361.12
IUPAC Name[2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
SMILESC[C@@H]1CN[C@@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)[O-])C1
InChIInChI=1S/C13H22N4O6S/c1-8-4-9(14-5-8)7-22-15-12(18)11-3-2-10-6-16(11)13(19)17(10)23-24(20)21/h8-11,14H,2-7H2,1H3,(H,15,18)(H,20,21)/p-1/t8-,9+,10?,11?/m0/s1
InChIKeyHIIPBSHVMWJPJD-IZUQBHJASA-M
XLogP-0.97
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(2R,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852137
[2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852251
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852180
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852194
[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852219
[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852261
[7-oxo-2-[[(2R,4S)-4-(sulfanylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047234
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047283
[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
sodium [(2S,5R)-7-oxo-2-[[(2S,4S)-4-(triazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162052922
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407566

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?
The IUPAC name of [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite (CID 164852196) is [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite.
What is the SMILES notation for [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?
The canonical SMILES for [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite is C[C@@H]1CN[C@@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)[O-])C1.
What is the InChIKey of [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?
The InChIKey is HIIPBSHVMWJPJD-IZUQBHJASA-M. The full InChI is InChI=1S/C13H22N4O6S/c1-8-4-9(14-5-8)7-22-15-12(18)11-3-2-10-6-16(11)13(19)17(10)23-24(20)21/h8-11,14H,2-7H2,1H3,(H,15,18)(H,20,21)/p-1/t8-,9+,10?,11?/m0/s1.
What are the key properties of [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?
[2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite has a molecular weight of 361.40 g/mol, XLogP of -0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite is sourced from PubChem (CID 164852196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).