methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate

C22H27NO2 — CID 11256214

IUPACmethyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)CC[C@@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-17-13-14-20(21(17)22(24)25-2)23(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3/t17-,20-,21+/m0/s1
InChIKeyDFQBEYLPJZJIJN-DZFGPLHGSA-N
MW337.46 g/mol
LogP4.28
Rot. Bonds6

About methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate

methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate (PubChem CID 11256214) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate
PubChem CID11256214
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Namemethyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)CC[C@@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-17-13-14-20(21(17)22(24)25-2)23(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3/t17-,20-,21+/m0/s1
InChIKeyDFQBEYLPJZJIJN-DZFGPLHGSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate (CID 11256214) is methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate is COC(=O)[C@@H]1[C@@H](C)CC[C@@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate?
The InChIKey is DFQBEYLPJZJIJN-DZFGPLHGSA-N. The full InChI is InChI=1S/C22H27NO2/c1-17-13-14-20(21(17)22(24)25-2)23(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3/t17-,20-,21+/m0/s1.
What are the key properties of methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate?
methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 11256214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).