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

C25H33NO2 — CID 70249216

IUPACcis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC[C@@H]1N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H33NO2/c1-25(2,3)28-24(27)22-15-10-16-23(22)26(19-21-13-8-5-9-14-21)18-17-20-11-6-4-7-12-20/h4-9,11-14,22-23H,10,15-19H2,1-3H3/t22-,23+/m1/s1
InChIKeyXVLLTLNIYQITMS-PKTZIBPZSA-N
MW379.54 g/mol
LogP5.24
Rot. Bonds7

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

cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate (PubChem CID 70249216) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate
PubChem CID70249216
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Namecis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC[C@@H]1N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H33NO2/c1-25(2,3)28-24(27)22-15-10-16-23(22)26(19-21-13-8-5-9-14-21)18-17-20-11-6-4-7-12-20/h4-9,11-14,22-23H,10,15-19H2,1-3H3/t22-,23+/m1/s1
InChIKeyXVLLTLNIYQITMS-PKTZIBPZSA-N
XLogP5.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.24
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
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071
cis-tert-butyl (1S,2R)-2-[benzyl-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]amino]cyclopentane-1-carboxylate
CID 70249138
tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate
CID 11360978
tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate
CID 46932889
N-benzyl-N-(2-phenylethyl)cyclohexanamine
CID 35215800
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
CID 11164899
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 177451833
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate (CID 70249216) is cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC[C@@H]1N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate?
The InChIKey is XVLLTLNIYQITMS-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H33NO2/c1-25(2,3)28-24(27)22-15-10-16-23(22)26(19-21-13-8-5-9-14-21)18-17-20-11-6-4-7-12-20/h4-9,11-14,22-23H,10,15-19H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate?
cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate has a molecular weight of 379.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 70249216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).