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

C24H32N2O2 — CID 11164899

IUPACtert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C24H32N2O2/c1-18(20-13-9-6-10-14-20)26(17-19-11-7-5-8-12-19)22-16-25-15-21(22)23(27)28-24(2,3)4/h5-14,18,21-22,25H,15-17H2,1-4H3/t18-,21+,22-/m0/s1
InChIKeyBIMZIPLZSNGBJP-BWAGFHJFSA-N
MW380.53 g/mol
LogP4.18
Rot. Bonds6

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

tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate (PubChem CID 11164899) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
PubChem CID11164899
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Nametert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C24H32N2O2/c1-18(20-13-9-6-10-14-20)26(17-19-11-7-5-8-12-19)22-16-25-15-21(22)23(27)28-24(2,3)4/h5-14,18,21-22,25H,15-17H2,1-4H3/t18-,21+,22-/m0/s1
InChIKeyBIMZIPLZSNGBJP-BWAGFHJFSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
CID 11784922
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
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 (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate
CID 11360978
tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate
CID 102589164
tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 102278739
cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate
CID 70249216
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate (CID 11164899) is tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate?
The InChIKey is BIMZIPLZSNGBJP-BWAGFHJFSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-18(20-13-9-6-10-14-20)26(17-19-11-7-5-8-12-19)22-16-25-15-21(22)23(27)28-24(2,3)4/h5-14,18,21-22,25H,15-17H2,1-4H3/t18-,21+,22-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate?
tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 11164899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).