(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

C15H20N4O5S — CID 86694033

IUPAC(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCS(=O)(=O)NNC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C15H20N4O5S/c1-25(22,23)17-16-14(20)13-8-7-12-9-18(13)15(21)19(12)24-10-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3,(H,16,20)/t12-,13-/m1/s1
InChIKeyQPODISRRBNQYNV-CHWSQXEVSA-N
MW368.42 g/mol
LogP-0.03
Rot. Bonds6

About (2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (PubChem CID 86694033) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.

Molecular Properties

Compound Name(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
PubChem CID86694033
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCS(=O)(=O)NNC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C15H20N4O5S/c1-25(22,23)17-16-14(20)13-8-7-12-9-18(13)15(21)19(12)24-10-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3,(H,16,20)/t12-,13-/m1/s1
InChIKeyQPODISRRBNQYNV-CHWSQXEVSA-N
XLogP-0.03
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158214623
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
N'-methylsulfonyl-2-oxo-4-phenylmethoxy-1,4-diazabicyclo[3.3.1]nonane-8-carbohydrazide
CID 123849551
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
7-oxo-6-phenylmethoxy-N'-(3,3,3-trifluoropropanoyl)-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123160682
tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid
CID 118073947
N-(4-methylcycloheptyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123972828
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 157357116

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The IUPAC name of (2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (CID 86694033) is (2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.
What is the SMILES notation for (2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The canonical SMILES for (2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is CS(=O)(=O)NNC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The InChIKey is QPODISRRBNQYNV-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H20N4O5S/c1-25(22,23)17-16-14(20)13-8-7-12-9-18(13)15(21)19(12)24-10-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3,(H,16,20)/t12-,13-/m1/s1.
What are the key properties of (2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide has a molecular weight of 368.42 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is sourced from PubChem (CID 86694033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).