tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate

C16H19ClFNO4 — CID 103554083

IUPACtert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(21)19-6-7-22-9-13(19)14(20)11-5-4-10(17)8-12(11)18/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeySNQNCFBACZKFKS-UHFFFAOYSA-N
MW343.78 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate

tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate (PubChem CID 103554083) has the molecular formula C16H19ClFNO4 and a molecular weight of 343.78 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate
PubChem CID103554083
Molecular FormulaC16H19ClFNO4
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Nametert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(21)19-6-7-22-9-13(19)14(20)11-5-4-10(17)8-12(11)18/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeySNQNCFBACZKFKS-UHFFFAOYSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate (CID 103554083) is tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate?
The InChIKey is SNQNCFBACZKFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(21)19-6-7-22-9-13(19)14(20)11-5-4-10(17)8-12(11)18/h4-5,8,13H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate?
tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate has a molecular weight of 343.78 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-2-fluorobenzoyl)morpholine-4-carboxylate is sourced from PubChem (CID 103554083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).