tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate

C28H39NO2 — CID 11441586

IUPACtert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C28H39NO2/c1-20(2)24-17-18-25(27(30)31-28(4,5)6)26(24)29(19-22-13-9-7-10-14-22)21(3)23-15-11-8-12-16-23/h7-16,20-21,24-26H,17-19H2,1-6H3/t21-,24+,25-,26+/m1/s1
InChIKeyQBPDRQJJTSEEPD-DMKHAHDWSA-N
MW421.63 g/mol
LogP6.64
Rot. Bonds7

About tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate

tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate (PubChem CID 11441586) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate
PubChem CID11441586
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Nametert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C28H39NO2/c1-20(2)24-17-18-25(27(30)31-28(4,5)6)26(24)29(19-22-13-9-7-10-14-22)21(3)23-15-11-8-12-16-23/h7-16,20-21,24-26H,17-19H2,1-6H3/t21-,24+,25-,26+/m1/s1
InChIKeyQBPDRQJJTSEEPD-DMKHAHDWSA-N
XLogP6.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate with MolForge

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Related Compounds

N-Benzylmethylphenidate
CID 52948224
Butaverine
CID 189889
4-Piperidinol, 1-benzyl-2,2,6,6-tetramethyl-, hydrocinnamate
CID 64838
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
CID 11293421
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 10716471
cis-tert-butyl (1R,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10407376
ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate
CID 11391717
(3S,4R)-2-benzyl-4-methyl-3-phenyl-1,2-oxazolidin-5-one
CID 11402901
Diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate
CID 54312647
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate
CID 135001314
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
Ethyl trans-1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
CID 12922293

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate (CID 11441586) is tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate?
The InChIKey is QBPDRQJJTSEEPD-DMKHAHDWSA-N. The full InChI is InChI=1S/C28H39NO2/c1-20(2)24-17-18-25(27(30)31-28(4,5)6)26(24)29(19-22-13-9-7-10-14-22)21(3)23-15-11-8-12-16-23/h7-16,20-21,24-26H,17-19H2,1-6H3/t21-,24+,25-,26+/m1/s1.
What are the key properties of tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate?
tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate has a molecular weight of 421.63 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 11441586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).