benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate

C21H20BrFN2O4 — CID 170316300

IUPACbenzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate
SMILESCc1c(F)cc(C(=O)NCC(=O)C2CN(C(=O)OCc3ccccc3)C2)cc1Br
InChIInChI=1S/C21H20BrFN2O4/c1-13-17(22)7-15(8-18(13)23)20(27)24-9-19(26)16-10-25(11-16)21(28)29-12-14-5-3-2-4-6-14/h2-8,16H,9-12H2,1H3,(H,24,27)
InChIKeyPRANIXQFCXDXBR-UHFFFAOYSA-N
MW463.30 g/mol
LogP3.46
Rot. Bonds6

About benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate

benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate (PubChem CID 170316300) has the molecular formula C21H20BrFN2O4 and a molecular weight of 463.30 g/mol. Its IUPAC name is benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate
PubChem CID170316300
Molecular FormulaC21H20BrFN2O4
Molecular Weight463.30 g/mol
Exact Mass462.06
IUPAC Namebenzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate
SMILESCc1c(F)cc(C(=O)NCC(=O)C2CN(C(=O)OCc3ccccc3)C2)cc1Br
InChIInChI=1S/C21H20BrFN2O4/c1-13-17(22)7-15(8-18(13)23)20(27)24-9-19(26)16-10-25(11-16)21(28)29-12-14-5-3-2-4-6-14/h2-8,16H,9-12H2,1H3,(H,24,27)
InChIKeyPRANIXQFCXDXBR-UHFFFAOYSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
benzyl piperidine-1-carboxylate;1-bromo-2-fluorobenzene
CID 143436152
benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate
CID 161057627
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 2-[(3-fluoro-4-methylbenzoyl)amino]acetate
CID 27711366
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]acetyl]azetidine-1-carboxylate
CID 150878149
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-[iodo(phenyl)carbamoyl]azetidine-1-carboxylate
CID 87407693

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate (CID 170316300) is benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate is Cc1c(F)cc(C(=O)NCC(=O)C2CN(C(=O)OCc3ccccc3)C2)cc1Br.
What is the InChIKey of benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate?
The InChIKey is PRANIXQFCXDXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O4/c1-13-17(22)7-15(8-18(13)23)20(27)24-9-19(26)16-10-25(11-16)21(28)29-12-14-5-3-2-4-6-14/h2-8,16H,9-12H2,1H3,(H,24,27).
What are the key properties of benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate?
benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate has a molecular weight of 463.30 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[(3-bromo-5-fluoro-4-methylbenzoyl)amino]acetyl]azetidine-1-carboxylate is sourced from PubChem (CID 170316300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).