1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid

C14H25NO3 — CID 81362424

IUPAC1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCC(CC(=O)NCC1(C(=O)O)CCC1)C(C)(C)C
InChIInChI=1S/C14H25NO3/c1-10(13(2,3)4)8-11(16)15-9-14(12(17)18)6-5-7-14/h10H,5-9H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyYDNUGKMFNWJIRP-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.43
Rot. Bonds5

About 1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid

1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 81362424) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID81362424
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCC(CC(=O)NCC1(C(=O)O)CCC1)C(C)(C)C
InChIInChI=1S/C14H25NO3/c1-10(13(2,3)4)8-11(16)15-9-14(12(17)18)6-5-7-14/h10H,5-9H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyYDNUGKMFNWJIRP-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.43
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-[(3-methylpentanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 114873836
1-[[[4-(2-aminoethyl)-5,5-dimethylhexanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445917
1-[(3,3-dimethylbutanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81361889
N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide
CID 115456181
1-[[(4-methoxy-3-methylbutanoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115432964
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309622
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4,4-trimethylpentanamide
CID 65119708
1-[(5-aminohexanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 82853421
1-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445871
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-3,4,4-trimethylpentanamide
CID 65123948

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid (CID 81362424) is 1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid is CC(CC(=O)NCC1(C(=O)O)CCC1)C(C)(C)C.
What is the InChIKey of 1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is YDNUGKMFNWJIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-10(13(2,3)4)8-11(16)15-9-14(12(17)18)6-5-7-14/h10H,5-9H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81362424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).