6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid

C12H17N3O5 — CID 79680359

IUPAC6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid
SMILESN#CC1CN(C(=O)NC(=O)CCCCC(=O)O)CCO1
InChIInChI=1S/C12H17N3O5/c13-7-9-8-15(5-6-20-9)12(19)14-10(16)3-1-2-4-11(17)18/h9H,1-6,8H2,(H,17,18)(H,14,16,19)
InChIKeyWCNBSMLKWZRADX-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.09
Rot. Bonds5

About 6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid

6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid (PubChem CID 79680359) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid
PubChem CID79680359
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid
SMILESN#CC1CN(C(=O)NC(=O)CCCCC(=O)O)CCO1
InChIInChI=1S/C12H17N3O5/c13-7-9-8-15(5-6-20-9)12(19)14-10(16)3-1-2-4-11(17)18/h9H,1-6,8H2,(H,17,18)(H,14,16,19)
InChIKeyWCNBSMLKWZRADX-UHFFFAOYSA-N
XLogP0.09
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(morpholine-4-carbonylamino)-5-oxopentanoic acid
CID 28931672
2-[1-[(2-cyanomorpholine-4-carbonyl)amino]cyclobutyl]acetic acid
CID 79851632
2-cyano-N-propan-2-ylmorpholine-4-carboxamide
CID 78946088
N-tert-butyl-2-cyanomorpholine-4-carboxamide
CID 79674612
4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid
CID 80541016
3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid
CID 81070191
6-[(2,6-dimethylmorpholine-4-carbonyl)amino]-6-oxohexanoic acid
CID 43447293
6-oxo-6-(piperidine-1-carbonylamino)hexanoic acid
CID 43447360
4-[3-(methylamino)propanoyl]morpholine-2-carbonitrile
CID 79674939
4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79671135
(2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid
CID 79676734
4-(2-cyanomorpholin-4-yl)butanehydrazide
CID 79680995

Frequently Asked Questions

What is the IUPAC name of 6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid (CID 79680359) is 6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid is N#CC1CN(C(=O)NC(=O)CCCCC(=O)O)CCO1.
What is the InChIKey of 6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid?
The InChIKey is WCNBSMLKWZRADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c13-7-9-8-15(5-6-20-9)12(19)14-10(16)3-1-2-4-11(17)18/h9H,1-6,8H2,(H,17,18)(H,14,16,19).
What are the key properties of 6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid?
6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 79680359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).