methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate

C24H35NO4 — CID 18739088

IUPACmethyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate
SMILESCCCC(=O)NC1C(CCOc2ccc(CC(=O)OC)cc2)CC2CC1C2(C)C
InChIInChI=1S/C24H35NO4/c1-5-6-21(26)25-23-17(14-18-15-20(23)24(18,2)3)11-12-29-19-9-7-16(8-10-19)13-22(27)28-4/h7-10,17-18,20,23H,5-6,11-15H2,1-4H3,(H,25,26)
InChIKeyRENDXANHIPWBSK-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.14
Rot. Bonds9

About methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate

methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate (PubChem CID 18739088) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate
PubChem CID18739088
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Namemethyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate
SMILESCCCC(=O)NC1C(CCOc2ccc(CC(=O)OC)cc2)CC2CC1C2(C)C
InChIInChI=1S/C24H35NO4/c1-5-6-21(26)25-23-17(14-18-15-20(23)24(18,2)3)11-12-29-19-9-7-16(8-10-19)13-22(27)28-4/h7-10,17-18,20,23H,5-6,11-15H2,1-4H3,(H,25,26)
InChIKeyRENDXANHIPWBSK-UHFFFAOYSA-N
XLogP4.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate (CID 18739088) is methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate is CCCC(=O)NC1C(CCOc2ccc(CC(=O)OC)cc2)CC2CC1C2(C)C.
What is the InChIKey of methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate?
The InChIKey is RENDXANHIPWBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-5-6-21(26)25-23-17(14-18-15-20(23)24(18,2)3)11-12-29-19-9-7-16(8-10-19)13-22(27)28-4/h7-10,17-18,20,23H,5-6,11-15H2,1-4H3,(H,25,26).
What are the key properties of methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate?
methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate has a molecular weight of 401.55 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate is sourced from PubChem (CID 18739088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).