ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide

C15H30N4O5S — CID 142418305

IUPACethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide
SMILESCC.CC1CNC(CONC=O)C1.O=C1N2CCCC(C2)N1OSO
InChIInChI=1S/C7H14N2O2.C6H10N2O3S.C2H6/c1-6-2-7(8-3-6)4-11-9-5-10;9-6-7-3-1-2-5(4-7)8(6)11-12-10;1-2/h5-8H,2-4H2,1H3,(H,9,10);5,10H,1-4H2;1-2H3
InChIKeyYATLMOWTYTVCSC-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.63
Rot. Bonds6

About ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide

ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide (PubChem CID 142418305) has the molecular formula C15H30N4O5S and a molecular weight of 378.50 g/mol. Its IUPAC name is ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide.

Molecular Properties

Compound Nameethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide
PubChem CID142418305
Molecular FormulaC15H30N4O5S
Molecular Weight378.50 g/mol
Exact Mass378.19
IUPAC Nameethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide
SMILESCC.CC1CNC(CONC=O)C1.O=C1N2CCCC(C2)N1OSO
InChIInChI=1S/C7H14N2O2.C6H10N2O3S.C2H6/c1-6-2-7(8-3-6)4-11-9-5-10;9-6-7-3-1-2-5(4-7)8(6)11-12-10;1-2/h5-8H,2-4H2,1H3,(H,9,10);5,10H,1-4H2;1-2H3
InChIKeyYATLMOWTYTVCSC-UHFFFAOYSA-N
XLogP1.63
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide?
The IUPAC name of ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide (CID 142418305) is ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide.
What is the SMILES notation for ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide?
The canonical SMILES for ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide is CC.CC1CNC(CONC=O)C1.O=C1N2CCCC(C2)N1OSO.
What is the InChIKey of ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide?
The InChIKey is YATLMOWTYTVCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.C6H10N2O3S.C2H6/c1-6-2-7(8-3-6)4-11-9-5-10;9-6-7-3-1-2-5(4-7)8(6)11-12-10;1-2/h5-8H,2-4H2,1H3,(H,9,10);5,10H,1-4H2;1-2H3.
What are the key properties of ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide?
ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide has a molecular weight of 378.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide is sourced from PubChem (CID 142418305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).