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

C25H33NO2 — CID 10385071

IUPACcis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO2/c1-19(21-14-9-6-10-15-21)26(18-20-12-7-5-8-13-20)23-17-11-16-22(23)24(27)28-25(2,3)4/h5-10,12-15,19,22-23H,11,16-18H2,1-4H3/t19-,22-,23+/m0/s1
InChIKeyINHCOTUHYJWTGR-AJSBUHFISA-N
MW379.54 g/mol
LogP5.76
Rot. Bonds6

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

cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate (PubChem CID 10385071) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
PubChem CID10385071
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Namecis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO2/c1-19(21-14-9-6-10-15-21)26(18-20-12-7-5-8-13-20)23-17-11-16-22(23)24(27)28-25(2,3)4/h5-10,12-15,19,22-23H,11,16-18H2,1-4H3/t19-,22-,23+/m0/s1
InChIKeyINHCOTUHYJWTGR-AJSBUHFISA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
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
cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate
CID 70249216
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
[(1S,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclopentyl]methanol
CID 141015716
cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate
CID 70249138
trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
CID 138974787
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,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

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate (CID 10385071) is cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
The InChIKey is INHCOTUHYJWTGR-AJSBUHFISA-N. The full InChI is InChI=1S/C25H33NO2/c1-19(21-14-9-6-10-15-21)26(18-20-12-7-5-8-13-20)23-17-11-16-22(23)24(27)28-25(2,3)4/h5-10,12-15,19,22-23H,11,16-18H2,1-4H3/t19-,22-,23+/m0/s1.
What are the key properties of cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate has a molecular weight of 379.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 10385071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).