benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate

C26H27ClFN3O5 — CID 150878149

IUPACbenzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NCC(=O)C3CN(C(=O)OCc4ccccc4)C3)(C1)C2
InChIInChI=1S/C26H27ClFN3O5/c27-20-7-6-19(8-21(20)28)35-13-23(33)30-26-14-25(15-26,16-26)29-9-22(32)18-10-31(11-18)24(34)36-12-17-4-2-1-3-5-17/h1-8,18,29H,9-16H2,(H,30,33)
InChIKeyKVLCUWQDXDYZGD-UHFFFAOYSA-N
MW515.97 g/mol
LogP3.08
Rot. Bonds10

About benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate

benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate (PubChem CID 150878149) has the molecular formula C26H27ClFN3O5 and a molecular weight of 515.97 g/mol. Its IUPAC name is benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate
PubChem CID150878149
Molecular FormulaC26H27ClFN3O5
Molecular Weight515.97 g/mol
Exact Mass515.16
IUPAC Namebenzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NCC(=O)C3CN(C(=O)OCc4ccccc4)C3)(C1)C2
InChIInChI=1S/C26H27ClFN3O5/c27-20-7-6-19(8-21(20)28)35-13-23(33)30-26-14-25(15-26,16-26)29-9-22(32)18-10-31(11-18)24(34)36-12-17-4-2-1-3-5-17/h1-8,18,29H,9-16H2,(H,30,33)
InChIKeyKVLCUWQDXDYZGD-UHFFFAOYSA-N
XLogP3.08
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-oxopropyl]carbamate
CID 157273665
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3-[(3-chlorophenyl)methoxy]propanamide
CID 138610717
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698
(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 142586574
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 155285835
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-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157344404
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(hydroxymethyl)piperidine-4-carboxamide
CID 138626710
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyclopentyl-1-methylimidazolidine-2-carboxamide
CID 145398755
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3-fluorothiolane-2-carboxamide
CID 142586245

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate (CID 150878149) is benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate is O=C(COc1ccc(Cl)c(F)c1)NC12CC(NCC(=O)C3CN(C(=O)OCc4ccccc4)C3)(C1)C2.
What is the InChIKey of benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate?
The InChIKey is KVLCUWQDXDYZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O5/c27-20-7-6-19(8-21(20)28)35-13-23(33)30-26-14-25(15-26,16-26)29-9-22(32)18-10-31(11-18)24(34)36-12-17-4-2-1-3-5-17/h1-8,18,29H,9-16H2,(H,30,33).
What are the key properties of benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate?
benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate has a molecular weight of 515.97 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate is sourced from PubChem (CID 150878149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).