methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate

C16H22FNO3 — CID 79635107

IUPACmethyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCCC(Oc2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO3/c1-3-18-16(15(19)20-2)10-4-5-14(11-16)21-13-8-6-12(17)7-9-13/h6-9,14,18H,3-5,10-11H2,1-2H3
InChIKeyXZPDPSGJWBODDP-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.67
Rot. Bonds5

About methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate

methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate (PubChem CID 79635107) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate
PubChem CID79635107
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCCC(Oc2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO3/c1-3-18-16(15(19)20-2)10-4-5-14(11-16)21-13-8-6-12(17)7-9-13/h6-9,14,18H,3-5,10-11H2,1-2H3
InChIKeyXZPDPSGJWBODDP-UHFFFAOYSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(ethylamino)-3-phenoxycyclopentane-1-carboxylate
CID 79648611
methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate
CID 79634581
methyl 3-(3,5-difluorophenoxy)-1-(methylamino)cyclohexane-1-carboxylate
CID 79635434
3-(3,4-dimethylphenoxy)-1-(ethylamino)cyclohexane-1-carboxamide
CID 79635080
methyl 1-(ethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757218
methyl 3-(3-ethylphenoxy)-1-(methylamino)cyclohexane-1-carboxylate
CID 79634921
3-(3,5-difluorophenoxy)-1-(ethylamino)cyclopentane-1-carboxamide
CID 79648862
methyl 3-[2,2-dimethylpropyl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylate
CID 79642233
methyl 3-(dimethylamino)-1-(ethylamino)cyclohexane-1-carboxylate
CID 79636589
methyl 3-butoxy-1-(ethylamino)cyclopentane-1-carboxylate
CID 79648618
methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate
CID 79628664
1-(ethylamino)-3-(2-fluorophenoxy)cyclopentane-1-carboxylic acid
CID 79649075

Frequently Asked Questions

What is the IUPAC name of methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate (CID 79635107) is methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate is CCNC1(C(=O)OC)CCCC(Oc2ccc(F)cc2)C1.
What is the InChIKey of methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate?
The InChIKey is XZPDPSGJWBODDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-3-18-16(15(19)20-2)10-4-5-14(11-16)21-13-8-6-12(17)7-9-13/h6-9,14,18H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate?
methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(ethylamino)-3-(4-fluorophenoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 79635107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).