4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid

C13H23NO4 — CID 115441052

IUPAC4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)OC(C)C)(C(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-9(2)18-12(17)14-8-13(11(15)16)6-4-10(3)5-7-13/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyDOWSLBSTPANSGZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.40
Rot. Bonds4

About 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid

4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115441052) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115441052
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)OC(C)C)(C(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-9(2)18-12(17)14-8-13(11(15)16)6-4-10(3)5-7-13/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyDOWSLBSTPANSGZ-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(2-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442601
1-[[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115443019
1-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442615
1-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115443063
1-[[(1-aminocyclopentanecarbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442649
1-[[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103930383
1-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442610
1-[(2-aminopentanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442596
4-methyl-1-[(2-methylbutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115443043
1-[[(2-amino-4-methoxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442622
1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442563
1-[[(2-amino-4-carboxybutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442554

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid (CID 115441052) is 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)OC(C)C)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DOWSLBSTPANSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)18-12(17)14-8-13(11(15)16)6-4-10(3)5-7-13/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115441052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).