ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate

C23H32FNO4 — CID 102030788

IUPACethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)CCC(N(C(=O)OC(C)(C)C)C2CC2)CC1
InChIInChI=1S/C23H32FNO4/c1-5-28-20(26)23(16-6-8-17(24)9-7-16)14-12-19(13-15-23)25(18-10-11-18)21(27)29-22(2,3)4/h6-9,18-19H,5,10-15H2,1-4H3
InChIKeyZBIJNTZHARGGMQ-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.97
Rot. Bonds5

About ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate

ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate (PubChem CID 102030788) has the molecular formula C23H32FNO4 and a molecular weight of 405.51 g/mol. Its IUPAC name is ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate
PubChem CID102030788
Molecular FormulaC23H32FNO4
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Nameethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)CCC(N(C(=O)OC(C)(C)C)C2CC2)CC1
InChIInChI=1S/C23H32FNO4/c1-5-28-20(26)23(16-6-8-17(24)9-7-16)14-12-19(13-15-23)25(18-10-11-18)21(27)29-22(2,3)4/h6-9,18-19H,5,10-15H2,1-4H3
InChIKeyZBIJNTZHARGGMQ-UHFFFAOYSA-N
XLogP4.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[cyclopropyl(methoxycarbonyl)amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate
CID 134941544
Tert-butyl 3-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-3-fluoropiperidine-1-carboxylate
CID 17979223
Tert-butyl 3-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]piperidine-1-carboxylate
CID 17979237
Methyl 4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxylate
CID 21955171
1-Boc-4-(2-fluorophenyl)-4-piperidinecarboxylic acid methyl ester
CID 49760232
Tert-butyl 4-(3-ethoxy-3-oxopropyl)-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 57917495
Methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate
CID 59030635
Ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate
CID 67166668
2-[2-Ethenyl-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 68932338
2-[4-(4-Fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 68933712
Tert-butyl 4-(4-fluorophenyl)-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 69151339
Tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate
CID 69152989

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate (CID 102030788) is ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate is CCOC(=O)C1(c2ccc(F)cc2)CCC(N(C(=O)OC(C)(C)C)C2CC2)CC1.
What is the InChIKey of ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is ZBIJNTZHARGGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNO4/c1-5-28-20(26)23(16-6-8-17(24)9-7-16)14-12-19(13-15-23)25(18-10-11-18)21(27)29-22(2,3)4/h6-9,18-19H,5,10-15H2,1-4H3.
What are the key properties of ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate?
ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 405.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-fluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 102030788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).