tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate

C18H27ClN2O3 — CID 166141538

IUPACtert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate
SMILESCC(C)[C@H]1CO[C@H](c2cccc(Cl)c2N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN2O3/c1-11(2)14-10-23-15(12-7-6-8-13(19)16(12)20)9-21(14)17(22)24-18(3,4)5/h6-8,11,14-15H,9-10,20H2,1-5H3/t14-,15+/m1/s1
InChIKeyRSRUYPWVXVROGH-CABCVRRESA-N
MW354.88 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate

tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate (PubChem CID 166141538) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate
PubChem CID166141538
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Nametert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate
SMILESCC(C)[C@H]1CO[C@H](c2cccc(Cl)c2N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN2O3/c1-11(2)14-10-23-15(12-7-6-8-13(19)16(12)20)9-21(14)17(22)24-18(3,4)5/h6-8,11,14-15H,9-10,20H2,1-5H3/t14-,15+/m1/s1
InChIKeyRSRUYPWVXVROGH-CABCVRRESA-N
XLogP4.26
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid
CID 174225024
(2R,5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-ylmorpholine-2-carboxylic acid
CID 162723825
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
(2S,5R)-2-(2-chlorophenyl)-5-methylmorpholine-4-carboxamide
CID 146049310
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
CID 172748859
tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 71432777
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-[1-amino-2-(2-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554383
(3-aminophenyl)-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]methanone;hydrochloride
CID 119784353

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate (CID 166141538) is tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate is CC(C)[C@H]1CO[C@H](c2cccc(Cl)c2N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate?
The InChIKey is RSRUYPWVXVROGH-CABCVRRESA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-11(2)14-10-23-15(12-7-6-8-13(19)16(12)20)9-21(14)17(22)24-18(3,4)5/h6-8,11,14-15H,9-10,20H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate?
tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate has a molecular weight of 354.88 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylate is sourced from PubChem (CID 166141538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).