[3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate

C23H38N2O4 — CID 56773991

IUPAC[3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate
SMILESCCCCCC(=O)N[C@H]1C[C@@H](Cc2cc(COC(=O)CCCCC)on2)C1(C)C
InChIInChI=1S/C23H38N2O4/c1-5-7-9-11-21(26)24-20-14-17(23(20,3)4)13-18-15-19(29-25-18)16-28-22(27)12-10-8-6-2/h15,17,20H,5-14,16H2,1-4H3,(H,24,26)/t17-,20+/m1/s1
InChIKeyRHKZNKAHRACEKN-XLIONFOSSA-N
MW406.57 g/mol
LogP4.95
Rot. Bonds13

About [3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate

[3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate (PubChem CID 56773991) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is [3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate.

Molecular Properties

Compound Name[3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate
PubChem CID56773991
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name[3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate
SMILESCCCCCC(=O)N[C@H]1C[C@@H](Cc2cc(COC(=O)CCCCC)on2)C1(C)C
InChIInChI=1S/C23H38N2O4/c1-5-7-9-11-21(26)24-20-14-17(23(20,3)4)13-18-15-19(29-25-18)16-28-22(27)12-10-8-6-2/h15,17,20H,5-14,16H2,1-4H3,(H,24,26)/t17-,20+/m1/s1
InChIKeyRHKZNKAHRACEKN-XLIONFOSSA-N
XLogP4.95
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate?
The IUPAC name of [3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate (CID 56773991) is [3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate.
What is the SMILES notation for [3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate?
The canonical SMILES for [3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate is CCCCCC(=O)N[C@H]1C[C@@H](Cc2cc(COC(=O)CCCCC)on2)C1(C)C.
What is the InChIKey of [3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate?
The InChIKey is RHKZNKAHRACEKN-XLIONFOSSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-5-7-9-11-21(26)24-20-14-17(23(20,3)4)13-18-15-19(29-25-18)16-28-22(27)12-10-8-6-2/h15,17,20H,5-14,16H2,1-4H3,(H,24,26)/t17-,20+/m1/s1.
What are the key properties of [3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate?
[3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate has a molecular weight of 406.57 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1S,3S)-3-(hexanoylamino)-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl hexanoate is sourced from PubChem (CID 56773991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).