[(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H23N5O6S — CID 170519375

IUPAC[(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)C1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H23N5O6S/c1-17-6-2-3-9(7-17)13(20)16-12(15)11-5-4-10-8-18(11)14(21)19(10)25-26(22,23)24/h9-11H,2-8H2,1H3,(H2,15,16,20)(H,22,23,24)/t9?,10-,11+/m1/s1
InChIKeyWUGHLVVXQDXBMH-ZOCYIJKUSA-N
MW389.43 g/mol
LogP-0.58
Rot. Bonds4

About [(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 170519375) has the molecular formula C14H23N5O6S and a molecular weight of 389.43 g/mol. Its IUPAC name is [(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID170519375
Molecular FormulaC14H23N5O6S
Molecular Weight389.43 g/mol
Exact Mass389.14
IUPAC Name[(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)C1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H23N5O6S/c1-17-6-2-3-9(7-17)13(20)16-12(15)11-5-4-10-8-18(11)14(21)19(10)25-26(22,23)24/h9-11H,2-8H2,1H3,(H2,15,16,20)(H,22,23,24)/t9?,10-,11+/m1/s1
InChIKeyWUGHLVVXQDXBMH-ZOCYIJKUSA-N
XLogP-0.58
TPSA143.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(2S,5R)-2-[N-[(3S)-1-methylpyrrolidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348787
[(2S,5R)-2-[N-[(3S)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348747
[(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348535
[(2S,5R)-2-[N-(1-acetylazepane-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348450
[(2S,5R)-2-[N-(azepane-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348487
sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061138
[(2S,5R)-2-[N-(4-acetamidocyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348605
[(2S,5R)-7-oxo-2-[N-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519371
[2-[N-(3-acetamidocyclopentanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348666
[(2S,5R)-2-[N-[2-(dimethylamino)cyclopentanecarbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348699
[2-[N-[2-(1-methylpiperidin-4-yl)oxyacetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348789
[(2S,5R)-2-[N-(1,4-oxazepane-6-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348491

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 170519375) is [(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is [H]/N=C(\NC(=O)C1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is WUGHLVVXQDXBMH-ZOCYIJKUSA-N. The full InChI is InChI=1S/C14H23N5O6S/c1-17-6-2-3-9(7-17)13(20)16-12(15)11-5-4-10-8-18(11)14(21)19(10)25-26(22,23)24/h9-11H,2-8H2,1H3,(H2,15,16,20)(H,22,23,24)/t9?,10-,11+/m1/s1.
What are the key properties of [(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 389.43 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 170519375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).