2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid

C17H29NO4 — CID 119214680

IUPAC2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid
SMILESCC(CC(=O)NC1(CC(=O)O)CCOCC1)C1CCCCC1
InChIInChI=1S/C17H29NO4/c1-13(14-5-3-2-4-6-14)11-15(19)18-17(12-16(20)21)7-9-22-10-8-17/h13-14H,2-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyFDCPFMJPCMNXBO-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.73
Rot. Bonds6

About 2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid

2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid (PubChem CID 119214680) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid
PubChem CID119214680
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid
SMILESCC(CC(=O)NC1(CC(=O)O)CCOCC1)C1CCCCC1
InChIInChI=1S/C17H29NO4/c1-13(14-5-3-2-4-6-14)11-15(19)18-17(12-16(20)21)7-9-22-10-8-17/h13-14H,2-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyFDCPFMJPCMNXBO-UHFFFAOYSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid
CID 119215184
2-[4-[(4-propan-2-ylcyclohexanecarbonyl)amino]oxan-4-yl]acetic acid
CID 120521419
2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
CID 119214884
2-[1-(1-cyclohexylethylcarbamoylamino)cyclobutyl]acetic acid
CID 79851852
2-[1-(1-cyclohexylethylcarbamoylamino)cyclopentyl]acetic acid
CID 64700515
2-[1-[(4-amino-3-methylbutanoyl)amino]cyclohexyl]acetic acid
CID 81080778
2-[4-[(5-methyloxolane-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 120521391
2-[1-(3-methylpentanoylamino)cyclopentyl]acetic acid
CID 114873756
N-[4-(chloromethyl)oxan-4-yl]-3-methylbutanamide
CID 106300477
N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
CID 106300984
2-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119215134
2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid
CID 119215249

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid (CID 119214680) is 2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid is CC(CC(=O)NC1(CC(=O)O)CCOCC1)C1CCCCC1.
What is the InChIKey of 2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid?
The InChIKey is FDCPFMJPCMNXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-13(14-5-3-2-4-6-14)11-15(19)18-17(12-16(20)21)7-9-22-10-8-17/h13-14H,2-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid?
2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid has a molecular weight of 311.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclohexylbutanoylamino)oxan-4-yl]acetic acid is sourced from PubChem (CID 119214680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).