(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

C15H20FNO4 — CID 25140601

IUPAC(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
SMILESC[C@@]12OC(=O)[C@]1([C@@H]1[C@H]3CCC[C@@H](F)[C@H]31)NC(=O)[C@@H]2CCO
InChIInChI=1S/C15H20FNO4/c1-14-8(5-6-18)12(19)17-15(14,13(20)21-14)11-7-3-2-4-9(16)10(7)11/h7-11,18H,2-6H2,1H3,(H,17,19)/t7-,8-,9+,10-,11+,14-,15-/m0/s1
InChIKeyBBERGNAAGDKMSR-UMMXHFQASA-N
MW297.33 g/mol
LogP0.55
Rot. Bonds3

About (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

(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 (PubChem CID 25140601) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25140601
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(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
SMILESC[C@@]12OC(=O)[C@]1([C@@H]1[C@H]3CCC[C@@H](F)[C@H]31)NC(=O)[C@@H]2CCO
InChIInChI=1S/C15H20FNO4/c1-14-8(5-6-18)12(19)17-15(14,13(20)21-14)11-7-3-2-4-9(16)10(7)11/h7-11,18H,2-6H2,1H3,(H,17,19)/t7-,8-,9+,10-,11+,14-,15-/m0/s1
InChIKeyBBERGNAAGDKMSR-UMMXHFQASA-N
XLogP0.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
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
1-[Cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11572730
(1R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 25024402
(5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methylspiro[6-oxa-2-azabicyclo[3.2.0]heptane-4,1'-cyclopropane]-3,7-dione
CID 57609701
(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58112199
(1R,4R,5S)-4-butyl-1-[(R)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58249776
4-Butyl-1-[cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58249782
(1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58249785
methyl (2R,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-2-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-2-carboxylate
CID 58921795

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12OC(=O)[C@]1([C@@H]1[C@H]3CCC[C@@H](F)[C@H]31)NC(=O)[C@@H]2CCO.
What is the InChIKey of (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?
The InChIKey is BBERGNAAGDKMSR-UMMXHFQASA-N. The full InChI is InChI=1S/C15H20FNO4/c1-14-8(5-6-18)12(19)17-15(14,13(20)21-14)11-7-3-2-4-9(16)10(7)11/h7-11,18H,2-6H2,1H3,(H,17,19)/t7-,8-,9+,10-,11+,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 297.33 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25140601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).