tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate

C25H27N3O3 — CID 158900770

IUPACtert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cc3ccccc3cn2)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-15-20(17-9-5-4-6-10-17)22(16-28)27-23(29)21-13-18-11-7-8-12-19(18)14-26-21/h4-14,20,22H,15-16H2,1-3H3,(H,27,29)/t20-,22+/m0/s1
InChIKeyBJRURESMRCNBNH-RBBKRZOGSA-N
MW417.51 g/mol
LogP4.37
Rot. Bonds3

About tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 158900770) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate
PubChem CID158900770
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nametert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cc3ccccc3cn2)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-15-20(17-9-5-4-6-10-17)22(16-28)27-23(29)21-13-18-11-7-8-12-19(18)14-26-21/h4-14,20,22H,15-16H2,1-3H3,(H,27,29)/t20-,22+/m0/s1
InChIKeyBJRURESMRCNBNH-RBBKRZOGSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839424
tert-butyl (3S,4R)-3-(1,2-oxazol-3-ylmethylamino)-4-phenylpyrrolidine-1-carboxylate
CID 122141699
tert-butyl (3S,4R)-3-[[6-(benzimidazol-1-yl)-2-pyridinyl]amino]-4-phenylpyrrolidine-1-carboxylate
CID 154810664
tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
CID 90717717
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
CID 176768614
tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 101213259
N-(4-methylcyclohexyl)isoquinoline-3-carboxamide
CID 22136395
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 (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate (CID 158900770) is tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cc3ccccc3cn2)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is BJRURESMRCNBNH-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-15-20(17-9-5-4-6-10-17)22(16-28)27-23(29)21-13-18-11-7-8-12-19(18)14-26-21/h4-14,20,22H,15-16H2,1-3H3,(H,27,29)/t20-,22+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 158900770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).