1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C15H26N2O4 — CID 115436924

IUPAC1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCOCC1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H26N2O4/c18-13(19)15(6-2-1-3-7-15)11-17-14(20)16-10-12-4-8-21-9-5-12/h12H,1-11H2,(H,18,19)(H2,16,17,20)
InChIKeyMPQOGZNTRWYYNE-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.75
Rot. Bonds5

About 1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436924) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115436924
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCOCC1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H26N2O4/c18-13(19)15(6-2-1-3-7-15)11-17-14(20)16-10-12-4-8-21-9-5-12/h12H,1-11H2,(H,18,19)(H2,16,17,20)
InChIKeyMPQOGZNTRWYYNE-UHFFFAOYSA-N
XLogP1.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(oxolan-3-ylmethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444790
1-[(oxolan-3-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309357
1-[(cyclobutylmethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451238
1-[(thiolan-3-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 107297586
1-[[(3-methylcyclopentyl)methylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 107414720
1-[[(1-methylpiperidin-4-yl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446682
1-[(2-cyclopropylethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444820
1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 107419976
4-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
CID 107420020
1-[[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451556
4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440569
1-amino-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
CID 63706981

Frequently Asked Questions

What is the IUPAC name of 1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 115436924) is 1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCOCC1)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MPQOGZNTRWYYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c18-13(19)15(6-2-1-3-7-15)11-17-14(20)16-10-12-4-8-21-9-5-12/h12H,1-11H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).