(3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid

C15H22N2O3 — CID 159181282

IUPAC(3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid
SMILESCC(C)(C)[C@H]1C(c2ccc(N)cc2)OCCN1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-15(2,3)13-12(10-4-6-11(16)7-5-10)20-9-8-17(13)14(18)19/h4-7,12-13H,8-9,16H2,1-3H3,(H,18,19)/t12?,13-/m1/s1
InChIKeyCOCMAMSSZQLHEF-ZGTCLIOFSA-N
MW278.35 g/mol
LogP2.73
Rot. Bonds1

About (3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid

(3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid (PubChem CID 159181282) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid
PubChem CID159181282
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid
SMILESCC(C)(C)[C@H]1C(c2ccc(N)cc2)OCCN1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-15(2,3)13-12(10-4-6-11(16)7-5-10)20-9-8-17(13)14(18)19/h4-7,12-13H,8-9,16H2,1-3H3,(H,18,19)/t12?,13-/m1/s1
InChIKeyCOCMAMSSZQLHEF-ZGTCLIOFSA-N
XLogP2.73
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid?
The IUPAC name of (3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid (CID 159181282) is (3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid.
What is the SMILES notation for (3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid?
The canonical SMILES for (3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid is CC(C)(C)[C@H]1C(c2ccc(N)cc2)OCCN1C(=O)O.
What is the InChIKey of (3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid?
The InChIKey is COCMAMSSZQLHEF-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)13-12(10-4-6-11(16)7-5-10)20-9-8-17(13)14(18)19/h4-7,12-13H,8-9,16H2,1-3H3,(H,18,19)/t12?,13-/m1/s1.
What are the key properties of (3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid?
(3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-aminophenyl)-3-tert-butylmorpholine-4-carboxylic acid is sourced from PubChem (CID 159181282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).