tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate

C26H29N3O3 — CID 170566687

IUPACtert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H](C(=O)Nc2cccc3cccnc23)C1
InChIInChI=1S/C26H29N3O3/c1-26(2,3)32-25(31)29-16-14-20(18-9-5-4-6-10-18)21(17-29)24(30)28-22-13-7-11-19-12-8-15-27-23(19)22/h4-13,15,20-21H,14,16-17H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
InChIKeyJKPBKIYOEZXACG-SFTDATJTSA-N
MW431.54 g/mol
LogP5.21
Rot. Bonds3

About tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate (PubChem CID 170566687) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate
PubChem CID170566687
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Nametert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H](C(=O)Nc2cccc3cccnc23)C1
InChIInChI=1S/C26H29N3O3/c1-26(2,3)32-25(31)29-16-14-20(18-9-5-4-6-10-18)21(17-29)24(30)28-22-13-7-11-19-12-8-15-27-23(19)22/h4-13,15,20-21H,14,16-17H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
InChIKeyJKPBKIYOEZXACG-SFTDATJTSA-N
XLogP5.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 156839576
tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 162470981
tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839424
tert-butyl (2S)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 69444585
tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate
CID 176615729
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
(3R,4R)-4-phenyl-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 175826709
cis-(2S,6R)-2,6-diphenyl-N-quinolin-8-ylcyclohexane-1-carboxamide
CID 177490344
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
2-N-phenyl-1-N-quinolin-8-ylcyclopropane-1,2-dicarboxamide
CID 109140873
1-(2-phenoxyacetyl)-N-quinolin-8-ylpiperidine-4-carboxamide
CID 113008372
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate (CID 170566687) is tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H](C(=O)Nc2cccc3cccnc23)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is JKPBKIYOEZXACG-SFTDATJTSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-26(2,3)32-25(31)29-16-14-20(18-9-5-4-6-10-18)21(17-29)24(30)28-22-13-7-11-19-12-8-15-27-23(19)22/h4-13,15,20-21H,14,16-17H2,1-3H3,(H,28,30)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 170566687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).