tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate

C25H29N3O3 — CID 175301037

IUPACtert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(OCc3ccccc3)c3ncccc23)C1
InChIInChI=1S/C25H29N3O3/c1-25(2,3)31-24(29)28-15-13-19(16-28)27-21-11-12-22(23-20(21)10-7-14-26-23)30-17-18-8-5-4-6-9-18/h4-12,14,19,27H,13,15-17H2,1-3H3
InChIKeyJQUTZLCMCPPYLW-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 175301037) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate
PubChem CID175301037
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nametert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(OCc3ccccc3)c3ncccc23)C1
InChIInChI=1S/C25H29N3O3/c1-25(2,3)31-24(29)28-15-13-19(16-28)27-21-11-12-22(23-20(21)10-7-14-26-23)30-17-18-8-5-4-6-9-18/h4-12,14,19,27H,13,15-17H2,1-3H3
InChIKeyJQUTZLCMCPPYLW-UHFFFAOYSA-N
XLogP5.24
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[[8-(trifluoromethyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 156685099
tert-butyl 4-(8-phenylmethoxyquinolin-5-yl)sulfonylpiperidine-1-carboxylate
CID 122441955
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 175300892
tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 166967917
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 142592206
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate
CID 90387015
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 96516606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate (CID 175301037) is tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(OCc3ccccc3)c3ncccc23)C1.
What is the InChIKey of tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is JQUTZLCMCPPYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-25(2,3)31-24(29)28-15-13-19(16-28)27-21-11-12-22(23-20(21)10-7-14-26-23)30-17-18-8-5-4-6-9-18/h4-12,14,19,27H,13,15-17H2,1-3H3.
What are the key properties of tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175301037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).