ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate

C17H25NO2 — CID 103563427

IUPACethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(C)cc2)CC(C(C)C)C1
InChIInChI=1S/C17H25NO2/c1-5-20-16(19)17(10-14(11-17)12(2)3)18-15-8-6-13(4)7-9-15/h6-9,12,14,18H,5,10-11H2,1-4H3
InChIKeyUPEZOTFBVRYJFB-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.77
Rot. Bonds5

About ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate

ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate (PubChem CID 103563427) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate
PubChem CID103563427
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(C)cc2)CC(C(C)C)C1
InChIInChI=1S/C17H25NO2/c1-5-20-16(19)17(10-14(11-17)12(2)3)18-15-8-6-13(4)7-9-15/h6-9,12,14,18H,5,10-11H2,1-4H3
InChIKeyUPEZOTFBVRYJFB-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate (CID 103563427) is ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate is CCOC(=O)C1(Nc2ccc(C)cc2)CC(C(C)C)C1.
What is the InChIKey of ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate?
The InChIKey is UPEZOTFBVRYJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-20-16(19)17(10-14(11-17)12(2)3)18-15-8-6-13(4)7-9-15/h6-9,12,14,18H,5,10-11H2,1-4H3.
What are the key properties of ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate?
ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 103563427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).