tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate

C16H22ClFN2O3 — CID 140626344

IUPACtert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]([C@H](N)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H22ClFN2O3/c1-16(2,3)23-15(21)20-6-7-22-13(9-20)14(19)10-4-5-11(17)12(18)8-10/h4-5,8,13-14H,6-7,9,19H2,1-3H3/t13-,14-/m1/s1
InChIKeyDBGUROXVKXJCIO-ZIAGYGMSSA-N
MW344.81 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate (PubChem CID 140626344) has the molecular formula C16H22ClFN2O3 and a molecular weight of 344.81 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate
PubChem CID140626344
Molecular FormulaC16H22ClFN2O3
Molecular Weight344.81 g/mol
Exact Mass344.13
IUPAC Nametert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]([C@H](N)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H22ClFN2O3/c1-16(2,3)23-15(21)20-6-7-22-13(9-20)14(19)10-4-5-11(17)12(18)8-10/h4-5,8,13-14H,6-7,9,19H2,1-3H3/t13-,14-/m1/s1
InChIKeyDBGUROXVKXJCIO-ZIAGYGMSSA-N
XLogP3.11
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(S)-2-aminoethoxy-(3-chlorophenyl)methyl]morpholine-4-carboxylate
CID 66861475
tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate
CID 72634623
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate
CID 66863138
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate
CID 66976250
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 2-(4-fluoro-3-hydroxyphenyl)morpholine-4-carboxylate
CID 171653389
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate (CID 140626344) is tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H]([C@H](N)c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate?
The InChIKey is DBGUROXVKXJCIO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22ClFN2O3/c1-16(2,3)23-15(21)20-6-7-22-13(9-20)14(19)10-4-5-11(17)12(18)8-10/h4-5,8,13-14H,6-7,9,19H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate has a molecular weight of 344.81 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 140626344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).