methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate

C17H25NO3 — CID 79647954

IUPACmethyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate
SMILESCCC(C)c1ccccc1OC1CCC(N)(C(=O)OC)C1
InChIInChI=1S/C17H25NO3/c1-4-12(2)14-7-5-6-8-15(14)21-13-9-10-17(18,11-13)16(19)20-3/h5-8,12-13H,4,9-11,18H2,1-3H3
InChIKeyIXEXNZFEXOZQMI-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.00
Rot. Bonds5

About methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate

methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate (PubChem CID 79647954) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate
PubChem CID79647954
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate
SMILESCCC(C)c1ccccc1OC1CCC(N)(C(=O)OC)C1
InChIInChI=1S/C17H25NO3/c1-4-12(2)14-7-5-6-8-15(14)21-13-9-10-17(18,11-13)16(19)20-3/h5-8,12-13H,4,9-11,18H2,1-3H3
InChIKeyIXEXNZFEXOZQMI-UHFFFAOYSA-N
XLogP3.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-amino-3-(2-ethoxyphenoxy)cyclopentane-1-carboxylate
CID 79648377
methyl 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylate
CID 79648707
[1-amino-3-(2-butan-2-ylphenoxy)cyclohexyl]methanol
CID 79641071
[3-(2-butan-2-ylphenoxy)-1-(ethylamino)cyclopentyl]methanol
CID 79647774
methyl 1-amino-3-(3-methoxyphenoxy)cyclopentane-1-carboxylate
CID 79648378
3-(2-butan-2-ylphenoxy)cyclobutan-1-one
CID 66368034
methyl 1-amino-3-(2,3,5-trimethylphenoxy)cyclopentane-1-carboxylate
CID 79648235
3-(2-butan-2-ylphenoxy)cyclopentan-1-amine
CID 79643132
1-amino-3-(2-methylphenoxy)cyclopentane-1-carboxamide
CID 79648383
ethyl 1-amino-3-(4-methoxyphenoxy)cyclopentane-1-carboxylate
CID 79649236
1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid
CID 79648941
1-amino-3-(2-ethoxyphenoxy)cyclohexane-1-carboxamide
CID 79637862

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate (CID 79647954) is methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate is CCC(C)c1ccccc1OC1CCC(N)(C(=O)OC)C1.
What is the InChIKey of methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate?
The InChIKey is IXEXNZFEXOZQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-12(2)14-7-5-6-8-15(14)21-13-9-10-17(18,11-13)16(19)20-3/h5-8,12-13H,4,9-11,18H2,1-3H3.
What are the key properties of methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate?
methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(2-butan-2-ylphenoxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 79647954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).