methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate

C20H29NO4 — CID 55775399

IUPACmethyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(C)Oc2cc(C(C)C)ccc2C)CCCC1
InChIInChI=1S/C20H29NO4/c1-13(2)16-9-8-14(3)17(12-16)25-15(4)18(22)21-20(19(23)24-5)10-6-7-11-20/h8-9,12-13,15H,6-7,10-11H2,1-5H3,(H,21,22)
InChIKeyXSDDNPBUWZHKFG-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.49
Rot. Bonds6

About methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate

methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate (PubChem CID 55775399) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate
PubChem CID55775399
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namemethyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(C)Oc2cc(C(C)C)ccc2C)CCCC1
InChIInChI=1S/C20H29NO4/c1-13(2)16-9-8-14(3)17(12-16)25-15(4)18(22)21-20(19(23)24-5)10-6-7-11-20/h8-9,12-13,15H,6-7,10-11H2,1-5H3,(H,21,22)
InChIKeyXSDDNPBUWZHKFG-UHFFFAOYSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate (CID 55775399) is methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)C(C)Oc2cc(C(C)C)ccc2C)CCCC1.
What is the InChIKey of methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate?
The InChIKey is XSDDNPBUWZHKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13(2)16-9-8-14(3)17(12-16)25-15(4)18(22)21-20(19(23)24-5)10-6-7-11-20/h8-9,12-13,15H,6-7,10-11H2,1-5H3,(H,21,22).
What are the key properties of methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate?
methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 55775399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).