tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid

C18H22ClFN2O4 — CID 155285835

IUPACtert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C18H22ClFN2O4/c1-16(2,3)22(15(24)25)18-8-17(9-18,10-18)21-14(23)7-26-11-4-5-12(19)13(20)6-11/h4-6H,7-10H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyLNBUZTHHXMFHHY-UHFFFAOYSA-N
MW384.84 g/mol
LogP3.43
Rot. Bonds5

About tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid

tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid (PubChem CID 155285835) has the molecular formula C18H22ClFN2O4 and a molecular weight of 384.84 g/mol. Its IUPAC name is tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
PubChem CID155285835
Molecular FormulaC18H22ClFN2O4
Molecular Weight384.84 g/mol
Exact Mass384.13
IUPAC Nametert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C18H22ClFN2O4/c1-16(2,3)22(15(24)25)18-8-17(9-18,10-18)21-14(23)7-26-11-4-5-12(19)13(20)6-11/h4-6H,7-10H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyLNBUZTHHXMFHHY-UHFFFAOYSA-N
XLogP3.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid with MolForge

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157137589
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(3,5-difluorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159469496
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[2-(2-hydroxyethoxy)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 142585579
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157344404
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3,4-dichlorophenyl)-2-oxoethyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610373
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
CID 162282239
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-methyl-4-oxochromene-2-carboxamide
CID 155256785

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid (CID 155285835) is tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid is CC(C)(C)N(C(=O)O)C12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2.
What is the InChIKey of tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
The InChIKey is LNBUZTHHXMFHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O4/c1-16(2,3)22(15(24)25)18-8-17(9-18,10-18)21-14(23)7-26-11-4-5-12(19)13(20)6-11/h4-6H,7-10H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid has a molecular weight of 384.84 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid is sourced from PubChem (CID 155285835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).