(2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid

C16H20N2O3 — CID 66861410

IUPAC(2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ccc(C#N)cc2)CN(C(=O)O)CCO1
InChIInChI=1S/C16H20N2O3/c1-15(2,3)16(11-18(14(19)20)8-9-21-16)13-6-4-12(10-17)5-7-13/h4-7H,8-9,11H2,1-3H3,(H,19,20)/t16-/m1/s1
InChIKeyQMUWBXOWYDWFQE-MRXNPFEDSA-N
MW288.35 g/mol
LogP2.81
Rot. Bonds1

About (2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid

(2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid (PubChem CID 66861410) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid
PubChem CID66861410
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ccc(C#N)cc2)CN(C(=O)O)CCO1
InChIInChI=1S/C16H20N2O3/c1-15(2,3)16(11-18(14(19)20)8-9-21-16)13-6-4-12(10-17)5-7-13/h4-7H,8-9,11H2,1-3H3,(H,19,20)/t16-/m1/s1
InChIKeyQMUWBXOWYDWFQE-MRXNPFEDSA-N
XLogP2.81
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Morpholinecarboxylic acid, 2-(2-(4-methylphenyl)-4-morpholinyl)ethyl ester, monohydrochloride
CID 3075556
1-Piperidinecarboxylic acid, 2-(2-(4-methylphenyl)-4-morpholinyl)ethyl ester, monohydrochloride
CID 3075558
(S)-2-(4-Cyano-phenyl)-2-hydroxy-4,4-dimethyl-morpholin-4-ium; bromide
CID 44357987
4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]benzonitrile bromide
CID 44364895
4-[2-(2,4-Dimethylphenyl)morpholin-4-yl]butanenitrile
CID 71988943
Benzyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 11347764
tert-butyl 2-Phenylmorpholine-4-carboxylate
CID 58315777
2-(3,4-Difluorophenyl)-2-ethenylmorpholine-4-carboxylic acid
CID 17908834
3-[(2-Cyanophenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 22127670
2-Ethyl-2-(4-fluorophenyl)morpholine-4-carboxylic acid
CID 67352738
(2S)-2-ethyl-2-(4-fluorophenyl)morpholine-4-carboxylic acid
CID 67352741
2-[4-(Trifluoromethyl)phenyl]morpholine-4-carboxylic acid
CID 68445932

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid (CID 66861410) is (2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid is CC(C)(C)[C@]1(c2ccc(C#N)cc2)CN(C(=O)O)CCO1.
What is the InChIKey of (2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid?
The InChIKey is QMUWBXOWYDWFQE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-15(2,3)16(11-18(14(19)20)8-9-21-16)13-6-4-12(10-17)5-7-13/h4-7H,8-9,11H2,1-3H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid?
(2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 66861410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).