ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate

C20H26FNO4 — CID 134941544

IUPACethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)CCC(N(C(=O)OC)C2CC2)CC1
InChIInChI=1S/C20H26FNO4/c1-3-26-18(23)20(14-4-6-15(21)7-5-14)12-10-17(11-13-20)22(16-8-9-16)19(24)25-2/h4-7,16-17H,3,8-13H2,1-2H3
InChIKeyVRLUFOKDVOJMOW-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.80
Rot. Bonds5

About ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate

ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate (PubChem CID 134941544) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate
PubChem CID134941544
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Nameethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)CCC(N(C(=O)OC)C2CC2)CC1
InChIInChI=1S/C20H26FNO4/c1-3-26-18(23)20(14-4-6-15(21)7-5-14)12-10-17(11-13-20)22(16-8-9-16)19(24)25-2/h4-7,16-17H,3,8-13H2,1-2H3
InChIKeyVRLUFOKDVOJMOW-UHFFFAOYSA-N
XLogP3.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclohexyl-2-phenyl-propionic acid 5-diethylamino-pentyl ester
CID 15157141
ethyl (1S)-2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261543
ethyl (1S)-2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate;hydrochloride
CID 45264863
ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45264897
Ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate
CID 102030788
Ethyl 1-(cyclopropylcarbonyl)-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate
CID 45178212
Ethyl 2-[(dimethylamino)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 13218484
[1-(4-Fluorophenyl)-4-piperidin-1-ylcyclohexyl]methyl acetate
CID 21514672
Methyl 4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxylate
CID 21955171
[(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate
CID 46213456
2-(1-Methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate
CID 46213515
(1-Methylpiperidin-2-yl)methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate
CID 46213576

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate (CID 134941544) is ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate is CCOC(=O)C1(c2ccc(F)cc2)CCC(N(C(=O)OC)C2CC2)CC1.
What is the InChIKey of ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is VRLUFOKDVOJMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-3-26-18(23)20(14-4-6-15(21)7-5-14)12-10-17(11-13-20)22(16-8-9-16)19(24)25-2/h4-7,16-17H,3,8-13H2,1-2H3.
What are the key properties of ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134941544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).