tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate

C24H26N2O3 — CID 175367131

IUPACtert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cccc3cnccc23)C(c2ccccc2)C1
InChIInChI=1S/C24H26N2O3/c1-24(2,3)29-23(27)26-15-20(17-8-5-4-6-9-17)22(16-26)28-21-11-7-10-18-14-25-13-12-19(18)21/h4-14,20,22H,15-16H2,1-3H3
InChIKeyYKMPKPLRRJFSJV-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.02
Rot. Bonds3

About tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate

tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate (PubChem CID 175367131) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate
PubChem CID175367131
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Nametert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cccc3cnccc23)C(c2ccccc2)C1
InChIInChI=1S/C24H26N2O3/c1-24(2,3)29-23(27)26-15-20(17-8-5-4-6-9-17)22(16-26)28-21-11-7-10-18-14-25-13-12-19(18)21/h4-14,20,22H,15-16H2,1-3H3
InChIKeyYKMPKPLRRJFSJV-UHFFFAOYSA-N
XLogP5.02
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 162470981
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69098806
3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile
CID 156839158
tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839424
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
CID 145050678
tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
CID 176768614
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl 3-(1,2-benzothiazol-4-yloxy)azetidine-1-carboxylate
CID 134430205
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 156839576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate (CID 175367131) is tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cccc3cnccc23)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is YKMPKPLRRJFSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-24(2,3)29-23(27)26-15-20(17-8-5-4-6-9-17)22(16-26)28-21-11-7-10-18-14-25-13-12-19(18)21/h4-14,20,22H,15-16H2,1-3H3.
What are the key properties of tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate?
tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175367131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).