tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate

C25H27N3O3 — CID 162470981

IUPACtert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-15-20(17-8-5-4-6-9-17)21(16-28)23(29)27-22-11-7-10-18-14-26-13-12-19(18)22/h4-14,20-21H,15-16H2,1-3H3,(H,27,29)/t20-,21-/m0/s1
InChIKeyYWVAVSBENFGZCJ-SFTDATJTSA-N
MW417.51 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 162470981) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
PubChem CID162470981
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nametert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-15-20(17-8-5-4-6-9-17)21(16-28)23(29)27-22-11-7-10-18-14-26-13-12-19(18)22/h4-14,20-21H,15-16H2,1-3H3,(H,27,29)/t20-,21-/m0/s1
InChIKeyYWVAVSBENFGZCJ-SFTDATJTSA-N
XLogP4.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839424
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 156839576
(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 166790482
tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate
CID 175367131
tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate
CID 170566687
(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
CID 156839400
tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156839512
(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
CID 166518448
tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839293
tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839305
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate (CID 162470981) is tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is YWVAVSBENFGZCJ-SFTDATJTSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-15-20(17-8-5-4-6-9-17)21(16-28)23(29)27-22-11-7-10-18-14-26-13-12-19(18)22/h4-14,20-21H,15-16H2,1-3H3,(H,27,29)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.82, 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)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162470981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).