ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate

C19H23NO2 — CID 92982613

IUPACethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(C)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-4-22-18(21)19(2,3)17(15-11-7-5-8-12-15)20-16-13-9-6-10-14-16/h5-14,17,20H,4H2,1-3H3/t17-/m1/s1
InChIKeyTVSCYZSSCNOTRU-QGZVFWFLSA-N
MW297.40 g/mol
LogP4.43
Rot. Bonds6

About ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate

ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate (PubChem CID 92982613) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate
PubChem CID92982613
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nameethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(C)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-4-22-18(21)19(2,3)17(15-11-7-5-8-12-15)20-16-13-9-6-10-14-16/h5-14,17,20H,4H2,1-3H3/t17-/m1/s1
InChIKeyTVSCYZSSCNOTRU-QGZVFWFLSA-N
XLogP4.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Piminodine
CID 21950
Ethyl 1-((4-acetamidophenyl)methyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23723457
3-[4-(Benzylamino)phenyl]propanoic acid
CID 23346507
3-(4-{[(4-Methylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825496
3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497
Ethyl 2-cyclohexyl-3-[(3-methylphenyl)amino]-3-oxopropanoate
CID 2836833
Ethyl 2-benzyl-3-{[4-(diethylamino)phenyl]amino}-3-oxopropanoate
CID 2836861
Ethyl 2-cyclohexyl-3-[(4-methylphenyl)amino]-3-oxopropanoate
CID 2884924
Diethyl [anilino(phenyl)methyl]malonate
CID 2899272
Diethyl 2-[(3-bromoanilino)(phenyl)methyl]malonate
CID 2925625
Diethyl [[(4-bromophenyl)amino](phenyl)methyl]malonate
CID 2925908
[1-(4-Ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate
CID 5042356

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate (CID 92982613) is ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate is CCOC(=O)C(C)(C)[C@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is TVSCYZSSCNOTRU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23NO2/c1-4-22-18(21)19(2,3)17(15-11-7-5-8-12-15)20-16-13-9-6-10-14-16/h5-14,17,20H,4H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate?
ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 297.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 92982613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).