(2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C13H21FN4O3 — CID 162209149

IUPAC(2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C13H21FN4O3/c1-17-10-2-3-11(18(6-10)13(17)20)12(19)16-21-7-9-4-8(14)5-15-9/h8-11,15H,2-7H2,1H3,(H,16,19)/t8-,9-,10+,11-/m0/s1
InChIKeyZSPJWOIHELTDAZ-MMWGEVLESA-N
MW300.33 g/mol
LogP-0.37
Rot. Bonds4

About (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 162209149) has the molecular formula C13H21FN4O3 and a molecular weight of 300.33 g/mol. Its IUPAC name is (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID162209149
Molecular FormulaC13H21FN4O3
Molecular Weight300.33 g/mol
Exact Mass300.16
IUPAC Name(2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C13H21FN4O3/c1-17-10-2-3-11(18(6-10)13(17)20)12(19)16-21-7-9-4-8(14)5-15-9/h8-11,15H,2-7H2,1H3,(H,16,19)/t8-,9-,10+,11-/m0/s1
InChIKeyZSPJWOIHELTDAZ-MMWGEVLESA-N
XLogP-0.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Related Compounds

[(2S,5R)-7-oxo-2-[[(2S,4R)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387895
[(2S,5R)-2-[(4-fluoropyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89766477
[(2S)-2-[(4-fluoropyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89870333
[(2S,5R)-2-carbamoyl-1-(4-fluoropyrrolidin-3-yl)oxy-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220168
[(2S,5S)-4,4-difluoro-2-[(5-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90422907
[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90423240
(2S,5R)-N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 117776800
(2S,5R)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 117776816
[(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 2,2,2-trifluoroacetate
CID 118237155
[(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118237185
4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123175200
[4,4-Difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123358642

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 162209149) is (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CN1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC[C@@H]1C[C@H](F)CN1.
What is the InChIKey of (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is ZSPJWOIHELTDAZ-MMWGEVLESA-N. The full InChI is InChI=1S/C13H21FN4O3/c1-17-10-2-3-11(18(6-10)13(17)20)12(19)16-21-7-9-4-8(14)5-15-9/h8-11,15H,2-7H2,1H3,(H,16,19)/t8-,9-,10+,11-/m0/s1.
What are the key properties of (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 300.33 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 162209149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).