3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate

C33H60N2O4 — CID 66694292

IUPAC3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate
SMILESCC(C)CCOC(=O)CCN1CCCC(C2CC(C3CCCN(CCC(=O)OCCC(C)(C)C)CC3)C2)CC1
InChIInChI=1S/C33H60N2O4/c1-26(2)14-22-38-31(36)12-20-34-16-6-8-27(10-18-34)29-24-30(25-29)28-9-7-17-35(19-11-28)21-13-32(37)39-23-15-33(3,4)5/h26-30H,6-25H2,1-5H3
InChIKeyWKTCUNYBNHCOTB-UHFFFAOYSA-N
MW548.85 g/mol
LogP6.57
Rot. Bonds13

About 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate

3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate (PubChem CID 66694292) has the molecular formula C33H60N2O4 and a molecular weight of 548.85 g/mol. Its IUPAC name is 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate.

Molecular Properties

Compound Name3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate
PubChem CID66694292
Molecular FormulaC33H60N2O4
Molecular Weight548.85 g/mol
Exact Mass548.46
IUPAC Name3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate
SMILESCC(C)CCOC(=O)CCN1CCCC(C2CC(C3CCCN(CCC(=O)OCCC(C)(C)C)CC3)C2)CC1
InChIInChI=1S/C33H60N2O4/c1-26(2)14-22-38-31(36)12-20-34-16-6-8-27(10-18-34)29-24-30(25-29)28-9-7-17-35(19-11-28)21-13-32(37)39-23-15-33(3,4)5/h26-30H,6-25H2,1-5H3
InChIKeyWKTCUNYBNHCOTB-UHFFFAOYSA-N
XLogP6.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate with MolForge

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Related Compounds

3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
CID 123904684
hydrazinyl 3-(4-propan-2-ylazepan-1-yl)propanoate
CID 66339331
hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine
CID 143945098
3-methylbutyl 3-(cyclopropylamino)propanoate
CID 61278682
butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 110891559
tert-butyl 3-(3-aminopiperidin-1-yl)propanoate
CID 116662806
1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate
CID 156524405
2-(dimethylamino)ethyl 3-pyrrolidin-1-ylpropanoate
CID 131853117
[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate
CID 172948410
bis(3-methylbutyl) tetradecanedioate
CID 87116358
hydrazinyl 3-(4-methylpiperidin-1-yl)propanoate
CID 66337111

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate?
The IUPAC name of 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate (CID 66694292) is 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate.
What is the SMILES notation for 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate?
The canonical SMILES for 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate is CC(C)CCOC(=O)CCN1CCCC(C2CC(C3CCCN(CCC(=O)OCCC(C)(C)C)CC3)C2)CC1.
What is the InChIKey of 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate?
The InChIKey is WKTCUNYBNHCOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N2O4/c1-26(2)14-22-38-31(36)12-20-34-16-6-8-27(10-18-34)29-24-30(25-29)28-9-7-17-35(19-11-28)21-13-32(37)39-23-15-33(3,4)5/h26-30H,6-25H2,1-5H3.
What are the key properties of 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate?
3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate has a molecular weight of 548.85 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate is sourced from PubChem (CID 66694292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).