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

C26H35NO2 — CID 11280853

IUPACtert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
SMILESC[C@@H]1CC[C@H](C(=O)OC(C)(C)C)[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H35NO2/c1-19-16-17-23(25(28)29-26(3,4)5)24(19)27(18-21-12-8-6-9-13-21)20(2)22-14-10-7-11-15-22/h6-15,19-20,23-24H,16-18H2,1-5H3/t19-,20-,23+,24+/m1/s1
InChIKeyQFDADULCDKZHOZ-CHOVIJNXSA-N
MW393.57 g/mol
LogP6.01
Rot. Bonds6

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

tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate (PubChem CID 11280853) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
PubChem CID11280853
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Nametert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
SMILESC[C@@H]1CC[C@H](C(=O)OC(C)(C)C)[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H35NO2/c1-19-16-17-23(25(28)29-26(3,4)5)24(19)27(18-21-12-8-6-9-13-21)20(2)22-14-10-7-11-15-22/h6-15,19-20,23-24H,16-18H2,1-5H3/t19-,20-,23+,24+/m1/s1
InChIKeyQFDADULCDKZHOZ-CHOVIJNXSA-N
XLogP6.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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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 (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate
CID 11360978
tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
CID 11164899
ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
CID 11784922
tert-butyl (1R,2R,3R)-2-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-3-methoxycyclopentane-1-carboxylate
CID 102589164
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 (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
tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 102278739
(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol
CID 135033607

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate (CID 11280853) is tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate is 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 (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate?
The InChIKey is QFDADULCDKZHOZ-CHOVIJNXSA-N. The full InChI is InChI=1S/C26H35NO2/c1-19-16-17-23(25(28)29-26(3,4)5)24(19)27(18-21-12-8-6-9-13-21)20(2)22-14-10-7-11-15-22/h6-15,19-20,23-24H,16-18H2,1-5H3/t19-,20-,23+,24+/m1/s1.
What are the key properties of tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate?
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate has a molecular weight of 393.57 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 11280853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).