tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate

C17H24N2O3 — CID 126846450

IUPACtert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N2Cc3ccccc3C2)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-10-14(15(20)11-19)18-8-12-6-4-5-7-13(12)9-18/h4-7,14-15,20H,8-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyFSQWSIILUJYGGJ-HUUCEWRRSA-N
MW304.39 g/mol
LogP1.98
Rot. Bonds1

About tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 126846450) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID126846450
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N2Cc3ccccc3C2)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-10-14(15(20)11-19)18-8-12-6-4-5-7-13(12)9-18/h4-7,14-15,20H,8-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyFSQWSIILUJYGGJ-HUUCEWRRSA-N
XLogP1.98
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
tert-butyl (3R,4R)-3-(3-fluoroazetidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846452
tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
CID 168859638
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846397
tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 58451049
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
CID 10613806
tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 175198783

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate (CID 126846450) is tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N2Cc3ccccc3C2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is FSQWSIILUJYGGJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-10-14(15(20)11-19)18-8-12-6-4-5-7-13(12)9-18/h4-7,14-15,20H,8-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 1.98, 1 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-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 126846450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).