tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate

C24H36N2O4 — CID 178012698

IUPACtert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(C1CCc2c(N)cccc21)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H36N2O4/c1-23(2,3)29-21(27)20(18-11-10-17-16(18)8-7-9-19(17)25)15-12-13-26(14-15)22(28)30-24(4,5)6/h7-9,15,18,20H,10-14,25H2,1-6H3/t15-,18?,20?/m0/s1
InChIKeyZJEDZHNGDLZEPJ-IJNIYJAUSA-N
MW416.56 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 178012698) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID178012698
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Nametert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(C1CCc2c(N)cccc21)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H36N2O4/c1-23(2,3)29-21(27)20(18-11-10-17-16(18)8-7-9-19(17)25)15-12-13-26(14-15)22(28)30-24(4,5)6/h7-9,15,18,20H,10-14,25H2,1-6H3/t15-,18?,20?/m0/s1
InChIKeyZJEDZHNGDLZEPJ-IJNIYJAUSA-N
XLogP4.51
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 83855752
tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 169108962
tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 170083391
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[amino-(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 105422160
tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
CID 39872168
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 93087503
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate
CID 115048626
tert-butyl 4-(2-amino-6-methylphenyl)piperidine-1-carboxylate
CID 121426164

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 178012698) is tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)C(C1CCc2c(N)cccc21)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZJEDZHNGDLZEPJ-IJNIYJAUSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-23(2,3)29-21(27)20(18-11-10-17-16(18)8-7-9-19(17)25)15-12-13-26(14-15)22(28)30-24(4,5)6/h7-9,15,18,20H,10-14,25H2,1-6H3/t15-,18?,20?/m0/s1.
What are the key properties of tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178012698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).