1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C16H22FNO4 — CID 16723086

IUPAC1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC12OC(=O)C1(C(O)C1CCCC3CC31)NC(=O)C2CCF
InChIInChI=1S/C16H22FNO4/c1-15-11(5-6-17)13(20)18-16(15,14(21)22-15)12(19)9-4-2-3-8-7-10(8)9/h8-12,19H,2-7H2,1H3,(H,18,20)
InChIKeyIQBDRPURUZZAKG-UHFFFAOYSA-N
MW311.35 g/mol
LogP0.94
Rot. Bonds4

About 1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 16723086) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID16723086
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC12OC(=O)C1(C(O)C1CCCC3CC31)NC(=O)C2CCF
InChIInChI=1S/C16H22FNO4/c1-15-11(5-6-17)13(20)18-16(15,14(21)22-15)12(19)9-4-2-3-8-7-10(8)9/h8-12,19H,2-7H2,1H3,(H,18,20)
InChIKeyIQBDRPURUZZAKG-UHFFFAOYSA-N
XLogP0.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 72724741
2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde
CID 72724806
methyl 2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetate
CID 72724807
PS-519
CID 9877196
1-(1-Hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 20728552
(1R,4R,5S)-4-(2-fluoroethyl)-1-[hydroxy(7-oxabicyclo[4.1.0]heptan-2-yl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11449806
1-[Cyclohexyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11507673
(1R,4R,5S)-1-[(1R,2R,6R,7R)-2-fluoro-7-bicyclo[4.1.0]heptanyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 25140601
(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11424685
1-[Cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11572730
4-(2-Bromoethyl)-1-[cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11602941
(1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 23652467

Frequently Asked Questions

What is the IUPAC name of 1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of 1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 16723086) is 1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for 1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for 1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC12OC(=O)C1(C(O)C1CCCC3CC31)NC(=O)C2CCF.
What is the InChIKey of 1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is IQBDRPURUZZAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-15-11(5-6-17)13(20)18-16(15,14(21)22-15)12(19)9-4-2-3-8-7-10(8)9/h8-12,19H,2-7H2,1H3,(H,18,20).
What are the key properties of 1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 311.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bicyclo[4.1.0]heptanyl(hydroxy)methyl]-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 16723086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).