4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid

C14H24N2O4 — CID 115439913

IUPAC4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESNC1(C(=O)NCC2(C(=O)O)CCOCC2)CCCCC1
InChIInChI=1S/C14H24N2O4/c15-14(4-2-1-3-5-14)11(17)16-10-13(12(18)19)6-8-20-9-7-13/h1-10,15H2,(H,16,17)(H,18,19)
InChIKeyJRWUUWAORVRFBT-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.65
Rot. Bonds4

About 4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115439913) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115439913
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESNC1(C(=O)NCC2(C(=O)O)CCOCC2)CCCCC1
InChIInChI=1S/C14H24N2O4/c15-14(4-2-1-3-5-14)11(17)16-10-13(12(18)19)6-8-20-9-7-13/h1-10,15H2,(H,16,17)(H,18,19)
InChIKeyJRWUUWAORVRFBT-UHFFFAOYSA-N
XLogP0.65
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[(4-methyloxan-4-yl)methyl]cyclopentane-1-carboxamide
CID 103798079
1-[[(1-aminocyclopentanecarbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442649
1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544882
4-[[(3-ethylpiperidine-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439984
1-amino-N-[(4-phenyloxan-4-yl)methyl]cyclopentane-1-carboxamide
CID 119293535
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
1-[[[1-(aminomethyl)cycloheptanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450646
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438452
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439840

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid (CID 115439913) is 4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid is NC1(C(=O)NCC2(C(=O)O)CCOCC2)CCCCC1.
What is the InChIKey of 4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is JRWUUWAORVRFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c15-14(4-2-1-3-5-14)11(17)16-10-13(12(18)19)6-8-20-9-7-13/h1-10,15H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115439913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).