[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite

C13H21ClN4O6S — CID 164852219

IUPAC[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
SMILESO=C(NOC[C@H]1C[C@@H](CCl)CN1)C1CCC2CN1C(=O)N2OS(=O)O
InChIInChI=1S/C13H21ClN4O6S/c14-4-8-3-9(15-5-8)7-23-16-12(19)11-2-1-10-6-17(11)13(20)18(10)24-25(21)22/h8-11,15H,1-7H2,(H,16,19)(H,21,22)/t8-,9+,10?,11?/m0/s1
InChIKeyDMJPVWUEQYZHJV-IZUQBHJASA-N
MW396.85 g/mol
LogP-0.41
Rot. Bonds7

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

[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite (PubChem CID 164852219) has the molecular formula C13H21ClN4O6S and a molecular weight of 396.85 g/mol. Its IUPAC name is [2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite.

Molecular Properties

Compound Name[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
PubChem CID164852219
Molecular FormulaC13H21ClN4O6S
Molecular Weight396.85 g/mol
Exact Mass396.09
IUPAC Name[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
SMILESO=C(NOC[C@H]1C[C@@H](CCl)CN1)C1CCC2CN1C(=O)N2OS(=O)O
InChIInChI=1S/C13H21ClN4O6S/c14-4-8-3-9(15-5-8)7-23-16-12(19)11-2-1-10-6-17(11)13(20)18(10)24-25(21)22/h8-11,15H,1-7H2,(H,16,19)(H,21,22)/t8-,9+,10?,11?/m0/s1
InChIKeyDMJPVWUEQYZHJV-IZUQBHJASA-N
XLogP-0.41
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852251
[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852180
[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
[2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852196
[2-[[(2R,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852137
[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
[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,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047274
[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-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047299

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
The IUPAC name of [2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite (CID 164852219) is [2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite.
What is the SMILES notation for [2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
The canonical SMILES for [2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite is O=C(NOC[C@H]1C[C@@H](CCl)CN1)C1CCC2CN1C(=O)N2OS(=O)O.
What is the InChIKey of [2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
The InChIKey is DMJPVWUEQYZHJV-IZUQBHJASA-N. The full InChI is InChI=1S/C13H21ClN4O6S/c14-4-8-3-9(15-5-8)7-23-16-12(19)11-2-1-10-6-17(11)13(20)18(10)24-25(21)22/h8-11,15H,1-7H2,(H,16,19)(H,21,22)/t8-,9+,10?,11?/m0/s1.
What are the key properties of [2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite has a molecular weight of 396.85 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite is sourced from PubChem (CID 164852219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).