(2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid

C14H19ClN2O3 — CID 174225024

IUPAC(2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid
SMILESCC(C)[C@H]1CO[C@H](c2cccc(Cl)c2N)CN1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-8(2)11-7-20-12(6-17(11)14(18)19)9-4-3-5-10(15)13(9)16/h3-5,8,11-12H,6-7,16H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
InChIKeySIJQMVRMVQREKY-NEPJUHHUSA-N
MW298.77 g/mol
LogP3.00
Rot. Bonds2

About (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid

(2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid (PubChem CID 174225024) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid
PubChem CID174225024
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid
SMILESCC(C)[C@H]1CO[C@H](c2cccc(Cl)c2N)CN1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-8(2)11-7-20-12(6-17(11)14(18)19)9-4-3-5-10(15)13(9)16/h3-5,8,11-12H,6-7,16H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
InChIKeySIJQMVRMVQREKY-NEPJUHHUSA-N
XLogP3.00
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.00
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 (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid?
The IUPAC name of (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid (CID 174225024) is (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid?
The canonical SMILES for (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid is CC(C)[C@H]1CO[C@H](c2cccc(Cl)c2N)CN1C(=O)O.
What is the InChIKey of (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid?
The InChIKey is SIJQMVRMVQREKY-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(2)11-7-20-12(6-17(11)14(18)19)9-4-3-5-10(15)13(9)16/h3-5,8,11-12H,6-7,16H2,1-2H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid?
(2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid has a molecular weight of 298.77 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(2-amino-3-chlorophenyl)-5-propan-2-ylmorpholine-4-carboxylic acid is sourced from PubChem (CID 174225024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).