tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate

C32H40FNO7 — CID 167110718

IUPACtert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate
SMILESCOc1cc(F)c(OC2CCC(C(=O)OC(C)(C)C)CC2)cc1C(=O)NC1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C32H40FNO7/c1-32(2,3)41-30(36)21-13-15-22(16-14-21)40-28-17-24(27(38-4)18-25(28)33)29(35)34-26-12-8-11-23(26)31(37)39-19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21-23,26H,8,11-16,19H2,1-4H3,(H,34,35)
InChIKeySMWUKCXNDJSAPF-UHFFFAOYSA-N
MW569.67 g/mol
LogP5.76
Rot. Bonds9

About tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate

tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 167110718) has the molecular formula C32H40FNO7 and a molecular weight of 569.67 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate
PubChem CID167110718
Molecular FormulaC32H40FNO7
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC Nametert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate
SMILESCOc1cc(F)c(OC2CCC(C(=O)OC(C)(C)C)CC2)cc1C(=O)NC1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C32H40FNO7/c1-32(2,3)41-30(36)21-13-15-22(16-14-21)40-28-17-24(27(38-4)18-25(28)33)29(35)34-26-12-8-11-23(26)31(37)39-19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21-23,26H,8,11-16,19H2,1-4H3,(H,34,35)
InChIKeySMWUKCXNDJSAPF-UHFFFAOYSA-N
XLogP5.76
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate
CID 163395228
benzyl (1R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 163395099
4-[2-fluoro-4-methoxy-5-[[2-(3-methylbutan-2-ylcarbamoyl)cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 167110866
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate
CID 167110668
methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 163395763
3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 163396143
tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate
CID 167397975
ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate
CID 139114766
methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate
CID 167111011
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
N-[2-(aminomethyl)cyclopentyl]-2-fluoro-4,5-dimethoxybenzamide;hydrochloride
CID 119601070
1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
CID 129196194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate (CID 167110718) is tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate is COc1cc(F)c(OC2CCC(C(=O)OC(C)(C)C)CC2)cc1C(=O)NC1CCCC1C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate?
The InChIKey is SMWUKCXNDJSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FNO7/c1-32(2,3)41-30(36)21-13-15-22(16-14-21)40-28-17-24(27(38-4)18-25(28)33)29(35)34-26-12-8-11-23(26)31(37)39-19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21-23,26H,8,11-16,19H2,1-4H3,(H,34,35).
What are the key properties of tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate?
tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 569.67 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 167110718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).