1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C14H24N2O5 — CID 104764320

IUPAC1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOC1(CNC(=O)NC2(C(=O)O)CCCCC2)CCOC1
InChIInChI=1S/C14H24N2O5/c1-20-13(7-8-21-10-13)9-15-12(19)16-14(11(17)18)5-3-2-4-6-14/h2-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyXTPKJNVCGADTCI-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.88
Rot. Bonds5

About 1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 104764320) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID104764320
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOC1(CNC(=O)NC2(C(=O)O)CCCCC2)CCOC1
InChIInChI=1S/C14H24N2O5/c1-20-13(7-8-21-10-13)9-15-12(19)16-14(11(17)18)5-3-2-4-6-14/h2-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyXTPKJNVCGADTCI-UHFFFAOYSA-N
XLogP0.88
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]acetic acid
CID 104764175
(3-methoxyoxolan-3-yl)methylurea
CID 104704481
2-chloro-N-[(3-methoxyoxolan-3-yl)methylcarbamoyl]acetamide
CID 104764443
N-[(3-methoxyoxolan-3-yl)methyl]-2,2-dimethylpropanamide
CID 104709004
2-amino-N-[(3-methoxyoxolan-3-yl)methyl]acetamide
CID 104761415
2-chloro-N-[(3-methoxyoxolan-3-yl)methylcarbamoyl]propanamide
CID 104764442
2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116537472
4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 104762336
N-(cyanomethyl)-N'-[(3-methoxyoxolan-3-yl)methyl]oxamide
CID 113450295
5-[(3-methoxyoxolan-3-yl)methylamino]-5-oxopentanoic acid
CID 104759098
N-[(3-methoxyoxolan-3-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 104761435
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104764205

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 104764320) is 1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is COC1(CNC(=O)NC2(C(=O)O)CCCCC2)CCOC1.
What is the InChIKey of 1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XTPKJNVCGADTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-20-13(7-8-21-10-13)9-15-12(19)16-14(11(17)18)5-3-2-4-6-14/h2-10H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104764320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).