1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid

C14H25NO3 — CID 113309622

IUPAC1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)CCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO3/c1-11(2)6-7-12(16)15-10-14(13(17)18)8-4-3-5-9-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKSRSJFDQRSYJHK-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.57
Rot. Bonds6

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

1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 113309622) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID113309622
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)CCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO3/c1-11(2)6-7-12(16)15-10-14(13(17)18)8-4-3-5-9-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKSRSJFDQRSYJHK-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methylbutanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81367949
1-[[(6-amino-4-methylhexanoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433630
1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443463
1-[(5-aminohexanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 82853421
1-[[3-(propan-2-ylamino)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450774
1-[(4-aminopentanoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450682
1-[(3-methoxypropanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81362446
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544296
1-[(3-methylpentanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 114873836
1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid
CID 113310746

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid (CID 113309622) is 1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid is CC(C)CCC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KSRSJFDQRSYJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11(2)6-7-12(16)15-10-14(13(17)18)8-4-3-5-9-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113309622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).