tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate

C25H33NO2 — CID 11360978

IUPACtert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate
SMILESC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H33NO2/c1-19-15-16-22(24(27)28-25(2,3)4)23(19)26(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,19,22-23H,15-18H2,1-4H3/t19-,22-,23+/m1/s1
InChIKeyKFQVPNDHMSKWRL-PTUXOGIPSA-N
MW379.54 g/mol
LogP5.45
Rot. Bonds6

About tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate

tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate (PubChem CID 11360978) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate
PubChem CID11360978
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Nametert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate
SMILESC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H33NO2/c1-19-15-16-22(24(27)28-25(2,3)4)23(19)26(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,19,22-23H,15-18H2,1-4H3/t19-,22-,23+/m1/s1
InChIKeyKFQVPNDHMSKWRL-PTUXOGIPSA-N
XLogP5.45
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 ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
cis-tert-butyl (1R,2S)-2-[benzyl(2-phenylethyl)amino]cyclopentane-1-carboxylate
CID 70249216
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate
CID 11256214
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
CID 11164899
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
methyl (3R)-3-(dibenzylamino)cyclopentane-1-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 159448743
tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 127263369
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate (CID 11360978) is tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate is C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)[C@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate?
The InChIKey is KFQVPNDHMSKWRL-PTUXOGIPSA-N. The full InChI is InChI=1S/C25H33NO2/c1-19-15-16-22(24(27)28-25(2,3)4)23(19)26(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,19,22-23H,15-18H2,1-4H3/t19-,22-,23+/m1/s1.
What are the key properties of tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate?
tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate has a molecular weight of 379.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 11360978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).