methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate

C22H27NO3 — CID 70871867

IUPACmethyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(C)CCC(N(Cc2ccccc2)Cc2ccccc2)CO1
InChIInChI=1S/C22H27NO3/c1-22(21(24)25-2)14-13-20(17-26-22)23(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,20H,13-17H2,1-2H3/t20?,22-/m0/s1
InChIKeyRRHDMTZUXAZQMG-IAXKEJLGSA-N
MW353.46 g/mol
LogP3.80
Rot. Bonds6

About methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate

methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate (PubChem CID 70871867) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate
PubChem CID70871867
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namemethyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(C)CCC(N(Cc2ccccc2)Cc2ccccc2)CO1
InChIInChI=1S/C22H27NO3/c1-22(21(24)25-2)14-13-20(17-26-22)23(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,20H,13-17H2,1-2H3/t20?,22-/m0/s1
InChIKeyRRHDMTZUXAZQMG-IAXKEJLGSA-N
XLogP3.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate
CID 122700778
Ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxylate
CID 124084040
Ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate
CID 146954835
(3S,5S)-5-[(1S)-1-(dibenzylamino)-2-methylpropyl]-3-methyloxolan-2-one
CID 10970195
tert-butyl (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135010289
tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135010355
tert-butyl (2R,4R)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135037488
tert-butyl (2S,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135037489
ethyl (2R)-2-[(dibenzylamino)methyl]-2-methoxydecanoate
CID 138964405
Ethyl 5-morpholin-4-yl-5-phenylpentanoate
CID 178251709
Propan-2-yl 2-(1-benzyl-5-hydroxy-5-methyl-2-phenylpiperidin-4-yl)acetate
CID 122174371
tert-butyl (4S,5S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 10959952

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate?
The IUPAC name of methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate (CID 70871867) is methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate is COC(=O)[C@]1(C)CCC(N(Cc2ccccc2)Cc2ccccc2)CO1.
What is the InChIKey of methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate?
The InChIKey is RRHDMTZUXAZQMG-IAXKEJLGSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(21(24)25-2)14-13-20(17-26-22)23(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,20H,13-17H2,1-2H3/t20?,22-/m0/s1.
What are the key properties of methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate?
methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(dibenzylamino)-2-methyloxane-2-carboxylate is sourced from PubChem (CID 70871867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).