tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate

C25H29NO5 — CID 54564061

IUPACtert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CCc2ccccc2)CC[C@@H]1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H29NO5/c1-25(2,3)31-24(28)26-19(11-9-17-7-5-4-6-8-17)12-13-20(26)23(27)18-10-14-21-22(15-18)30-16-29-21/h4-8,10,14-15,19-20H,9,11-13,16H2,1-3H3/t19-,20-/m1/s1
InChIKeyZSPGIKSFFHUKEE-WOJBJXKFSA-N
MW423.51 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate (PubChem CID 54564061) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate
PubChem CID54564061
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nametert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CCc2ccccc2)CC[C@@H]1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H29NO5/c1-25(2,3)31-24(28)26-19(11-9-17-7-5-4-6-8-17)12-13-20(26)23(27)18-10-14-21-22(15-18)30-16-29-21/h4-8,10,14-15,19-20H,9,11-13,16H2,1-3H3/t19-,20-/m1/s1
InChIKeyZSPGIKSFFHUKEE-WOJBJXKFSA-N
XLogP5.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
CID 66572363
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
CID 11187318
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
(2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 135012792
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate
CID 54447463
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948857
(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600984

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate (CID 54564061) is tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CCc2ccccc2)CC[C@@H]1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZSPGIKSFFHUKEE-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2,3)31-24(28)26-19(11-9-17-7-5-4-6-8-17)12-13-20(26)23(27)18-10-14-21-22(15-18)30-16-29-21/h4-8,10,14-15,19-20H,9,11-13,16H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 54564061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).