2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid

C12H13N3O3 — CID 89262028

IUPAC2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid
SMILESN#Cc1cc(C2CN(C(=O)O)CCO2)ccc1N
InChIInChI=1S/C12H13N3O3/c13-6-9-5-8(1-2-10(9)14)11-7-15(12(16)17)3-4-18-11/h1-2,5,11H,3-4,7,14H2,(H,16,17)
InChIKeyNDPIOSOBNQNCBL-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.19
Rot. Bonds1

About 2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid

2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid (PubChem CID 89262028) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid
PubChem CID89262028
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid
SMILESN#Cc1cc(C2CN(C(=O)O)CCO2)ccc1N
InChIInChI=1S/C12H13N3O3/c13-6-9-5-8(1-2-10(9)14)11-7-15(12(16)17)3-4-18-11/h1-2,5,11H,3-4,7,14H2,(H,16,17)
InChIKeyNDPIOSOBNQNCBL-UHFFFAOYSA-N
XLogP1.19
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-cyanophenyl)morpholine-4-carboxylic acid
CID 66862110
2-(4-aminophenyl)morpholine-4-carboxylic acid
CID 66705901
(2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid
CID 71086783
4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid
CID 167741837
(2R)-2-(3-cyanophenyl)-N-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 124884126
4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122020926
3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 94199655
(2R)-2-(4-phenylmethoxyphenyl)morpholine-4-carboxylic acid
CID 68617082
2-[4-(1-methylimidazol-2-yl)phenyl]morpholine-4-carboxylic acid
CID 91591906
N-(1-cyanopyrrolidin-3-yl)-2-phenylmorpholine-4-carboxamide
CID 134363678
[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 60587125
2-amino-1-[2-(3,4-difluorophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119315578

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid?
The IUPAC name of 2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid (CID 89262028) is 2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid.
What is the SMILES notation for 2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid?
The canonical SMILES for 2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid is N#Cc1cc(C2CN(C(=O)O)CCO2)ccc1N.
What is the InChIKey of 2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid?
The InChIKey is NDPIOSOBNQNCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-6-9-5-8(1-2-10(9)14)11-7-15(12(16)17)3-4-18-11/h1-2,5,11H,3-4,7,14H2,(H,16,17).
What are the key properties of 2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid?
2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-cyanophenyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 89262028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).