tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate

C20H27ClFNO4 — CID 157442756

IUPACtert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCC(=O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C20H27ClFNO4/c1-20(2,3)27-19(25)23-14-6-4-13(10-14)5-7-15(24)12-26-16-8-9-17(21)18(22)11-16/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,23,25)
InChIKeyFOSJDSDEELGSQB-UHFFFAOYSA-N
MW399.89 g/mol
LogP4.90
Rot. Bonds7

About tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate

tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate (PubChem CID 157442756) has the molecular formula C20H27ClFNO4 and a molecular weight of 399.89 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate
PubChem CID157442756
Molecular FormulaC20H27ClFNO4
Molecular Weight399.89 g/mol
Exact Mass399.16
IUPAC Nametert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCC(=O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C20H27ClFNO4/c1-20(2,3)27-19(25)23-14-6-4-13(10-14)5-7-15(24)12-26-16-8-9-17(21)18(22)11-16/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,23,25)
InChIKeyFOSJDSDEELGSQB-UHFFFAOYSA-N
XLogP4.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate
CID 155076412
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
CID 146506041
tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
CID 155076375
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260
tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
CID 155069109
tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 175746243
tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
CID 139517661
1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one
CID 105107899
2-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 22182086
tert-butyl (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate (CID 157442756) is tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CCC(=O)COc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate?
The InChIKey is FOSJDSDEELGSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFNO4/c1-20(2,3)27-19(25)23-14-6-4-13(10-14)5-7-15(24)12-26-16-8-9-17(21)18(22)11-16/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate?
tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate has a molecular weight of 399.89 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate is sourced from PubChem (CID 157442756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).