4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C14H21N3O4 — CID 79671135

IUPAC4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESN#CC1CN(C(=O)NCC2CCC(C(=O)O)CC2)CCO1
InChIInChI=1S/C14H21N3O4/c15-7-12-9-17(5-6-21-12)14(20)16-8-10-1-3-11(4-2-10)13(18)19/h10-12H,1-6,8-9H2,(H,16,20)(H,18,19)
InChIKeyCALABZXTLJRCQR-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.81
Rot. Bonds3

About 4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79671135) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79671135
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESN#CC1CN(C(=O)NCC2CCC(C(=O)O)CC2)CCO1
InChIInChI=1S/C14H21N3O4/c15-7-12-9-17(5-6-21-12)14(20)16-8-10-1-3-11(4-2-10)13(18)19/h10-12H,1-6,8-9H2,(H,16,20)(H,18,19)
InChIKeyCALABZXTLJRCQR-UHFFFAOYSA-N
XLogP0.81
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79671135) is 4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is N#CC1CN(C(=O)NCC2CCC(C(=O)O)CC2)CCO1.
What is the InChIKey of 4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CALABZXTLJRCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c15-7-12-9-17(5-6-21-12)14(20)16-8-10-1-3-11(4-2-10)13(18)19/h10-12H,1-6,8-9H2,(H,16,20)(H,18,19).
What are the key properties of 4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79671135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).