1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid

C18H21N3O4 — CID 134072263

IUPAC1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid
SMILESN#Cc1ccc(C(=O)N2CCC(N3CCOCC3)CC2C(=O)O)cc1
InChIInChI=1S/C18H21N3O4/c19-12-13-1-3-14(4-2-13)17(22)21-6-5-15(11-16(21)18(23)24)20-7-9-25-10-8-20/h1-4,15-16H,5-11H2,(H,23,24)
InChIKeyKKYRCCWXVXLUTE-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.95
Rot. Bonds3

About 1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid

1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid (PubChem CID 134072263) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid
PubChem CID134072263
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid
SMILESN#Cc1ccc(C(=O)N2CCC(N3CCOCC3)CC2C(=O)O)cc1
InChIInChI=1S/C18H21N3O4/c19-12-13-1-3-14(4-2-13)17(22)21-6-5-15(11-16(21)18(23)24)20-7-9-25-10-8-20/h1-4,15-16H,5-11H2,(H,23,24)
InChIKeyKKYRCCWXVXLUTE-UHFFFAOYSA-N
XLogP0.95
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155825814
(2R,4R)-4-morpholin-4-yl-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 97468834
1-(4-cyanobenzoyl)-4-(dimethylamino)piperidine-2-carboxylic acid
CID 134078784
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152938
4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile
CID 97040212
(2S,4R)-1-[2-(3-fluorophenyl)acetyl]-4-morpholin-4-ylpiperidine-2-carboxylic acid
CID 97391145
(2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
CID 97415451
4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile
CID 124573728
(2S)-2-methyl-4-morpholin-4-ylpiperidine-1-carboxylic acid
CID 175187897
(4-aminophenyl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 158649732
(2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 97391111
1-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylpiperidine-2-carboxylic acid
CID 134072257

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid (CID 134072263) is 1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid is N#Cc1ccc(C(=O)N2CCC(N3CCOCC3)CC2C(=O)O)cc1.
What is the InChIKey of 1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid?
The InChIKey is KKYRCCWXVXLUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c19-12-13-1-3-14(4-2-13)17(22)21-6-5-15(11-16(21)18(23)24)20-7-9-25-10-8-20/h1-4,15-16H,5-11H2,(H,23,24).
What are the key properties of 1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid?
1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid is sourced from PubChem (CID 134072263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).