(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

C15H20FNO5 — CID 11449806

IUPAC(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
SMILESC[C@@]12OC(=O)[C@]1(C(O)C1CCCC3OC31)NC(=O)[C@@H]2CCF
InChIInChI=1S/C15H20FNO5/c1-14-8(5-6-16)12(19)17-15(14,13(20)22-14)11(18)7-3-2-4-9-10(7)21-9/h7-11,18H,2-6H2,1H3,(H,17,19)/t7?,8-,9?,10?,11?,14-,15-/m0/s1
InChIKeyFDGQKVGJEQUICK-MBICNAAGSA-N
MW313.33 g/mol
LogP0.07
Rot. Bonds4

About (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

(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 (PubChem CID 11449806) has the molecular formula C15H20FNO5 and a molecular weight of 313.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11449806
Molecular FormulaC15H20FNO5
Molecular Weight313.33 g/mol
Exact Mass313.13
IUPAC Name(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
SMILESC[C@@]12OC(=O)[C@]1(C(O)C1CCCC3OC31)NC(=O)[C@@H]2CCF
InChIInChI=1S/C15H20FNO5/c1-14-8(5-6-16)12(19)17-15(14,13(20)22-14)11(18)7-3-2-4-9-10(7)21-9/h7-11,18H,2-6H2,1H3,(H,17,19)/t7?,8-,9?,10?,11?,14-,15-/m0/s1
InChIKeyFDGQKVGJEQUICK-MBICNAAGSA-N
XLogP0.07
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1R,2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11174886
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11484304
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
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
(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
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
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 57797414
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(2R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58975281
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58975294
(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58975305

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12OC(=O)[C@]1(C(O)C1CCCC3OC31)NC(=O)[C@@H]2CCF.
What is the InChIKey of (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?
The InChIKey is FDGQKVGJEQUICK-MBICNAAGSA-N. The full InChI is InChI=1S/C15H20FNO5/c1-14-8(5-6-16)12(19)17-15(14,13(20)22-14)11(18)7-3-2-4-9-10(7)21-9/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)-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?
(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 has a molecular weight of 313.33 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11449806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).