sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C13H21N4NaO6S — CID 175876500

IUPACsodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\OCCN1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H22N4O6S.Na/c14-12(22-8-7-15-5-1-2-6-15)11-4-3-10-9-16(11)13(18)17(10)23-24(19,20)21;/h10-11,14H,1-9H2,(H,19,20,21);/q;+1/p-1/b14-12-;/t10-,11+;/m1./s1
InChIKeyXNHMWOFFRAPSHS-RWCKBSHTSA-M
MW384.39 g/mol
LogP-3.26
Rot. Bonds6

About sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 175876500) has the molecular formula C13H21N4NaO6S and a molecular weight of 384.39 g/mol. Its IUPAC name is sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID175876500
Molecular FormulaC13H21N4NaO6S
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Namesodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\OCCN1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H22N4O6S.Na/c14-12(22-8-7-15-5-1-2-6-15)11-4-3-10-9-16(11)13(18)17(10)23-24(19,20)21;/h10-11,14H,1-9H2,(H,19,20,21);/q;+1/p-1/b14-12-;/t10-,11+;/m1./s1
InChIKeyXNHMWOFFRAPSHS-RWCKBSHTSA-M
XLogP-3.26
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 5-3.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoropropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876448
disodium;(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 158596509
3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876469
2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876479
sodium [(2S,5R)-2-[C-(3-amino-3-oxopropoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876480
(3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876481
2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876495
2-(diaminomethylideneamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876517
sodium [(2S,5R)-2-(C-ethoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876518
ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876519
2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876523
3-hydroxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876534

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 175876500) is sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\OCCN1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is XNHMWOFFRAPSHS-RWCKBSHTSA-M. The full InChI is InChI=1S/C13H22N4O6S.Na/c14-12(22-8-7-15-5-1-2-6-15)11-4-3-10-9-16(11)13(18)17(10)23-24(19,20)21;/h10-11,14H,1-9H2,(H,19,20,21);/q;+1/p-1/b14-12-;/t10-,11+;/m1./s1.
What are the key properties of sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 384.39 g/mol, XLogP of -3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 175876500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).