tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate

C24H32N2O2 — CID 16724784

IUPACtert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H32N2O2/c1-19(21-13-9-6-10-14-21)26(17-20-11-7-5-8-12-20)22-15-16-25(18-22)23(27)28-24(2,3)4/h5-14,19,22H,15-18H2,1-4H3/t19-,22+/m0/s1
InChIKeyPZXYJFRYOHILHH-SIKLNZKXSA-N
MW380.53 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate (PubChem CID 16724784) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
PubChem CID16724784
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Nametert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H32N2O2/c1-19(21-13-9-6-10-14-21)26(17-20-11-7-5-8-12-20)22-15-16-25(18-22)23(27)28-24(2,3)4/h5-14,19,22H,15-18H2,1-4H3/t19-,22+/m0/s1
InChIKeyPZXYJFRYOHILHH-SIKLNZKXSA-N
XLogP5.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
CID 11784922
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
CID 178134938
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
CID 11164899
tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate
CID 90236031
(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
CID 156883840

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate (CID 16724784) is tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is PZXYJFRYOHILHH-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-19(21-13-9-6-10-14-21)26(17-20-11-7-5-8-12-20)22-15-16-25(18-22)23(27)28-24(2,3)4/h5-14,19,22H,15-18H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 16724784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).