1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid

C13H22N2O5 — CID 115444671

IUPAC1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid
SMILESCOC(=O)CNC(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H22N2O5/c1-20-10(16)8-14-12(19)15-9-13(11(17)18)6-4-2-3-5-7-13/h2-9H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyAOPCJAHTYVCXLV-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.88
Rot. Bonds5

About 1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid

1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 115444671) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid
PubChem CID115444671
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid
SMILESCOC(=O)CNC(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H22N2O5/c1-20-10(16)8-14-12(19)15-9-13(11(17)18)6-4-2-3-5-7-13/h2-9H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyAOPCJAHTYVCXLV-UHFFFAOYSA-N
XLogP0.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid
CID 115444709
1-[[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434048
1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311432
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 83018157
1-[[(2-methoxyacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435584
1-[(2-cyclopropylethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444820
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-[(2,2-dimethylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435631
1-[(ethoxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435935
1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436807
1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309790

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid (CID 115444671) is 1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid is COC(=O)CNC(=O)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is AOPCJAHTYVCXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-20-10(16)8-14-12(19)15-9-13(11(17)18)6-4-2-3-5-7-13/h2-9H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid?
1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 286.33 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-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115444671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).