tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate

C15H21ClN2O3 — CID 172748859

IUPACtert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(N)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(19)18-6-7-20-9-13(18)11-5-4-10(17)8-12(11)16/h4-5,8,13H,6-7,9,17H2,1-3H3/t13-/m1/s1
InChIKeyKCCQLWDDBAPZHR-CYBMUJFWSA-N
MW312.80 g/mol
LogP3.23
Rot. Bonds1

About tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate

tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate (PubChem CID 172748859) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
PubChem CID172748859
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nametert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(N)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(19)18-6-7-20-9-13(18)11-5-4-10(17)8-12(11)16/h4-5,8,13H,6-7,9,17H2,1-3H3/t13-/m1/s1
InChIKeyKCCQLWDDBAPZHR-CYBMUJFWSA-N
XLogP3.23
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.23
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

tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 146193874
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate
CID 146193694
tert-butyl 3-(4-amino-2-pyridinyl)morpholine-4-carboxylate
CID 166160542
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl 3-(5-aminopyrimidin-2-yl)morpholine-4-carboxylate
CID 172992700
tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate
CID 155776794
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl (3R)-3-(5-amino-2-methoxycarbonyl-4-pyridinyl)morpholine-4-carboxylate
CID 177204743
tert-butyl 3-(6-chloroisoquinolin-8-yl)morpholine-4-carboxylate
CID 164912666
tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 175704250
(4-amino-2-chlorophenyl)-(3-methylmorpholin-4-yl)methanone
CID 43541599

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate (CID 172748859) is tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(N)cc1Cl.
What is the InChIKey of tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate?
The InChIKey is KCCQLWDDBAPZHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(19)18-6-7-20-9-13(18)11-5-4-10(17)8-12(11)16/h4-5,8,13H,6-7,9,17H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate?
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate has a molecular weight of 312.80 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate is sourced from PubChem (CID 172748859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).