tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate

C16H20ClNO4 — CID 171499339

IUPACtert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(Cl)cc(C=O)c1
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-4-5-21-10-14(18)12-6-11(9-19)7-13(17)8-12/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyJDMRCJCFONSONR-AWEZNQCLSA-N
MW325.79 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate

tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate (PubChem CID 171499339) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate
PubChem CID171499339
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Nametert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(Cl)cc(C=O)c1
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-4-5-21-10-14(18)12-6-11(9-19)7-13(17)8-12/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyJDMRCJCFONSONR-AWEZNQCLSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate (CID 171499339) is tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(Cl)cc(C=O)c1.
What is the InChIKey of tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate?
The InChIKey is JDMRCJCFONSONR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(20)18-4-5-21-10-14(18)12-6-11(9-19)7-13(17)8-12/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate?
tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate has a molecular weight of 325.79 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-chloro-5-formylphenyl)morpholine-4-carboxylate is sourced from PubChem (CID 171499339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).