methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate

C19H22FNO2 — CID 102050439

IUPACmethyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate
SMILESCOC(=O)[C@](C)(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H22FNO2/c1-19(20,18(22)23-2)15-21(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/t19-/m1/s1
InChIKeySDJQJIWJWQQASW-LJQANCHMSA-N
MW315.39 g/mol
LogP3.59
Rot. Bonds7

About methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate

methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate (PubChem CID 102050439) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate
PubChem CID102050439
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Namemethyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate
SMILESCOC(=O)[C@](C)(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H22FNO2/c1-19(20,18(22)23-2)15-21(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/t19-/m1/s1
InChIKeySDJQJIWJWQQASW-LJQANCHMSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
N-(3-Methoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alanine methyl ester
CID 12405801
Benzenemethanamine, N-(phenylmethyl)-, acetate (1:1)
CID 174893
2-(Dibenzylamino)acetic acid
CID 174082
Methyl 3-(N-benzylamino)propionate
CID 423871
ethyl N-(4-fluorobenzyl)-beta-alaninate
CID 16193427
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
Benzyl-(2-fluoro-benzyl)-methyl-amine
CID 654983
Ethyl 1-(4-Fluoro-benzyl)-piperidine-4-carboxylate
CID 764943
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate (CID 102050439) is methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate is COC(=O)[C@](C)(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate?
The InChIKey is SDJQJIWJWQQASW-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-19(20,18(22)23-2)15-21(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate?
methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate has a molecular weight of 315.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate is sourced from PubChem (CID 102050439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).