tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C27H28F3N3O3 — CID 156839512

IUPACtert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCc1nccc2c(NC(=O)[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3ccc(C(F)(F)F)cc3)cccc12
InChIInChI=1S/C27H28F3N3O3/c1-16-19-6-5-7-23(20(19)12-13-31-16)32-24(34)22-15-33(25(35)36-26(2,3)4)14-21(22)17-8-10-18(11-9-17)27(28,29)30/h5-13,21-22H,14-15H2,1-4H3,(H,32,34)/t21-,22+/m1/s1
InChIKeyGMXHBABRNSDQAH-YADHBBJMSA-N
MW499.53 g/mol
LogP6.15
Rot. Bonds3

About tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 156839512) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID156839512
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Nametert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCc1nccc2c(NC(=O)[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3ccc(C(F)(F)F)cc3)cccc12
InChIInChI=1S/C27H28F3N3O3/c1-16-19-6-5-7-23(20(19)12-13-31-16)32-24(34)22-15-33(25(35)36-26(2,3)4)14-21(22)17-8-10-18(11-9-17)27(28,29)30/h5-13,21-22H,14-15H2,1-4H3,(H,32,34)/t21-,22+/m1/s1
InChIKeyGMXHBABRNSDQAH-YADHBBJMSA-N
XLogP6.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 175788261
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 (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 156839576
tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 70890447
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 (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate
CID 170566687
tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71481971
(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 166790482
tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839293

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 156839512) is tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is Cc1nccc2c(NC(=O)[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3ccc(C(F)(F)F)cc3)cccc12.
What is the InChIKey of tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is GMXHBABRNSDQAH-YADHBBJMSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-16-19-6-5-7-23(20(19)12-13-31-16)32-24(34)22-15-33(25(35)36-26(2,3)4)14-21(22)17-8-10-18(11-9-17)27(28,29)30/h5-13,21-22H,14-15H2,1-4H3,(H,32,34)/t21-,22+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 499.53 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156839512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).