tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

C26H34FN3O4 — CID 58271028

IUPACtert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCCC(=O)Cc1cn(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H34FN3O4/c1-5-8-22(31)13-18-15-30(21-11-6-9-19(27)14-21)17-23(18)24(32)28-20-10-7-12-29(16-20)25(33)34-26(2,3)4/h6,9,11,14-15,17,20H,5,7-8,10,12-13,16H2,1-4H3,(H,28,32)/t20-/m0/s1
InChIKeyDGFGCCDDKKBTGB-FQEVSTJZSA-N
MW471.57 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 58271028) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID58271028
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Nametert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCCC(=O)Cc1cn(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H34FN3O4/c1-5-8-22(31)13-18-15-30(21-11-6-9-19(27)14-21)17-23(18)24(32)28-20-10-7-12-29(16-20)25(33)34-26(2,3)4/h6,9,11,14-15,17,20H,5,7-8,10,12-13,16H2,1-4H3,(H,28,32)/t20-/m0/s1
InChIKeyDGFGCCDDKKBTGB-FQEVSTJZSA-N
XLogP4.66
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
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tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
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tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
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tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (CID 58271028) is tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is CCCC(=O)Cc1cn(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is DGFGCCDDKKBTGB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-5-8-22(31)13-18-15-30(21-11-6-9-19(27)14-21)17-23(18)24(32)28-20-10-7-12-29(16-20)25(33)34-26(2,3)4/h6,9,11,14-15,17,20H,5,7-8,10,12-13,16H2,1-4H3,(H,28,32)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 471.57 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58271028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).