1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C15H28N2O3 — CID 115436807

IUPAC1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)C(C)NC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H28N2O3/c1-4-11(2)12(3)17-14(20)16-10-15(13(18)19)8-6-5-7-9-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyMRBJYIWHEGSQFK-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.76
Rot. Bonds6

About 1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436807) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115436807
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)C(C)NC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H28N2O3/c1-4-11(2)12(3)17-14(20)16-10-15(13(18)19)8-6-5-7-9-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyMRBJYIWHEGSQFK-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106232056
1-[(butan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451089
1-[(hexan-2-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309355
1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436808
4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440545
1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451382
1-[[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434048
1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436713
1-[(ethoxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435935
1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid
CID 115444671
1-[(3-methylpentanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 114873836

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 115436807) is 1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is CCC(C)C(C)NC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MRBJYIWHEGSQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-11(2)12(3)17-14(20)16-10-15(13(18)19)8-6-5-7-9-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).