ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate

C29H34FN3O4 — CID 171681428

IUPACethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1cccc(C(=O)Nc2ccc(C3(NC(=O)CC45CCCN4CCC5)CCC3)cc2)c1F
InChIInChI=1S/C29H34FN3O4/c1-2-37-27(36)23-8-3-7-22(25(23)30)26(35)31-21-11-9-20(10-12-21)29(15-4-16-29)32-24(34)19-28-13-5-17-33(28)18-6-14-28/h3,7-12H,2,4-6,13-19H2,1H3,(H,31,35)(H,32,34)
InChIKeyBYCQWSPUAVCGBZ-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.77
Rot. Bonds8

About ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate

ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate (PubChem CID 171681428) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate
PubChem CID171681428
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Nameethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1cccc(C(=O)Nc2ccc(C3(NC(=O)CC45CCCN4CCC5)CCC3)cc2)c1F
InChIInChI=1S/C29H34FN3O4/c1-2-37-27(36)23-8-3-7-22(25(23)30)26(35)31-21-11-9-20(10-12-21)29(15-4-16-29)32-24(34)19-28-13-5-17-33(28)18-6-14-28/h3,7-12H,2,4-6,13-19H2,1H3,(H,31,35)(H,32,34)
InChIKeyBYCQWSPUAVCGBZ-UHFFFAOYSA-N
XLogP4.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171681792
ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171681767
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 5-methyl-1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 43072028
ethyl 2-[[2-(1-aminocyclobutyl)acetyl]amino]benzoate
CID 79854988
ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55600898
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
2-ethoxy-N-(1-phenylcyclobutyl)acetamide
CID 52571502
2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785292
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171678343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate?
The IUPAC name of ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate (CID 171681428) is ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate is CCOC(=O)c1cccc(C(=O)Nc2ccc(C3(NC(=O)CC45CCCN4CCC5)CCC3)cc2)c1F.
What is the InChIKey of ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate?
The InChIKey is BYCQWSPUAVCGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-2-37-27(36)23-8-3-7-22(25(23)30)26(35)31-21-11-9-20(10-12-21)29(15-4-16-29)32-24(34)19-28-13-5-17-33(28)18-6-14-28/h3,7-12H,2,4-6,13-19H2,1H3,(H,31,35)(H,32,34).
What are the key properties of ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate?
ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate has a molecular weight of 507.61 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 171681428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).