(2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

C16H24F2N4O4 — CID 90228989

IUPAC(2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCCCCON1C(=O)N2CC1CC[C@H]2C(=O)NNC(=O)C1CC(F)(F)C1
InChIInChI=1S/C16H24F2N4O4/c1-2-3-6-26-22-11-4-5-12(21(9-11)15(22)25)14(24)20-19-13(23)10-7-16(17,18)8-10/h10-12H,2-9H2,1H3,(H,19,23)(H,20,24)/t11?,12-/m0/s1
InChIKeyUXBPUBZFSGLQFT-KIYNQFGBSA-N
MW374.39 g/mol
LogP1.18
Rot. Bonds6

About (2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

(2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (PubChem CID 90228989) has the molecular formula C16H24F2N4O4 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.

Molecular Properties

Compound Name(2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
PubChem CID90228989
Molecular FormulaC16H24F2N4O4
Molecular Weight374.39 g/mol
Exact Mass374.18
IUPAC Name(2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCCCCON1C(=O)N2CC1CC[C@H]2C(=O)NNC(=O)C1CC(F)(F)C1
InChIInChI=1S/C16H24F2N4O4/c1-2-3-6-26-22-11-4-5-12(21(9-11)15(22)25)14(24)20-19-13(23)10-7-16(17,18)8-10/h10-12H,2-9H2,1H3,(H,19,23)(H,20,24)/t11?,12-/m0/s1
InChIKeyUXBPUBZFSGLQFT-KIYNQFGBSA-N
XLogP1.18
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 90397787
(2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 173381575
tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 118086747
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320659
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724634
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(5R)-7-oxo-N-(2-pentyl-2-azaspiro[3.3]heptan-6-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 134260477
(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 157357116
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
[(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
CID 146681311

Frequently Asked Questions

What is the IUPAC name of (2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The IUPAC name of (2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (CID 90228989) is (2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.
What is the SMILES notation for (2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The canonical SMILES for (2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is CCCCON1C(=O)N2CC1CC[C@H]2C(=O)NNC(=O)C1CC(F)(F)C1.
What is the InChIKey of (2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The InChIKey is UXBPUBZFSGLQFT-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H24F2N4O4/c1-2-3-6-26-22-11-4-5-12(21(9-11)15(22)25)14(24)20-19-13(23)10-7-16(17,18)8-10/h10-12H,2-9H2,1H3,(H,19,23)(H,20,24)/t11?,12-/m0/s1.
What are the key properties of (2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
(2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide has a molecular weight of 374.39 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is sourced from PubChem (CID 90228989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).