trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate

C17H20FNO4 — CID 135061603

IUPACtrans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCc2ccccc2)C[C@]1(F)C(=O)N1CCOCC1
InChIInChI=1S/C17H20FNO4/c1-16(15(21)23-11-13-5-3-2-4-6-13)12-17(16,18)14(20)19-7-9-22-10-8-19/h2-6H,7-12H2,1H3/t16-,17-/m0/s1
InChIKeyQXALBJLHLJRXQG-IRXDYDNUSA-N
MW321.35 g/mol
LogP1.71
Rot. Bonds4

About trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate

trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate (PubChem CID 135061603) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate
PubChem CID135061603
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Nametrans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCc2ccccc2)C[C@]1(F)C(=O)N1CCOCC1
InChIInChI=1S/C17H20FNO4/c1-16(15(21)23-11-13-5-3-2-4-6-13)12-17(16,18)14(20)19-7-9-22-10-8-19/h2-6H,7-12H2,1H3/t16-,17-/m0/s1
InChIKeyQXALBJLHLJRXQG-IRXDYDNUSA-N
XLogP1.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate (CID 135061603) is trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate is C[C@@]1(C(=O)OCc2ccccc2)C[C@]1(F)C(=O)N1CCOCC1.
What is the InChIKey of trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is QXALBJLHLJRXQG-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-16(15(21)23-11-13-5-3-2-4-6-13)12-17(16,18)14(20)19-7-9-22-10-8-19/h2-6H,7-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate?
trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,2R)-2-fluoro-1-methyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 135061603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).