ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate

C29H40N2O4 — CID 11784922

IUPACditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C29H40N2O4/c1-21(23-16-12-9-13-17-23)31(18-22-14-10-8-11-15-22)25-20-30(27(33)35-29(5,6)7)19-24(25)26(32)34-28(2,3)4/h8-17,21,24-25H,18-20H2,1-7H3/t21-,24+,25-/m0/s1
InChIKeyJIYBFLDNDAYURG-GPUOULLFSA-N
MW480.65 g/mol
LogP5.83
Rot. Bonds6

About ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate

ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate (PubChem CID 11784922) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
PubChem CID11784922
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Nameditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C29H40N2O4/c1-21(23-16-12-9-13-17-23)31(18-22-14-10-8-11-15-22)25-20-30(27(33)35-29(5,6)7)19-24(25)26(32)34-28(2,3)4/h8-17,21,24-25H,18-20H2,1-7H3/t21-,24+,25-/m0/s1
InChIKeyJIYBFLDNDAYURG-GPUOULLFSA-N
XLogP5.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071
tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
CID 11164899
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 127263369
tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate
CID 167717614
tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
CID 11763272
tert-butyl 6-(1-phenylpropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238428
tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 24828966

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate (CID 11784922) is ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate?
The InChIKey is JIYBFLDNDAYURG-GPUOULLFSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-21(23-16-12-9-13-17-23)31(18-22-14-10-8-11-15-22)25-20-30(27(33)35-29(5,6)7)19-24(25)26(32)34-28(2,3)4/h8-17,21,24-25H,18-20H2,1-7H3/t21-,24+,25-/m0/s1.
What are the key properties of ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate?
ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate has a molecular weight of 480.65 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 11784922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).