ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate

C27H29NO2 — CID 56927078

IUPACethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)(C1CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-2-30-26(29)27(25-18-19-25,24-16-10-5-11-17-24)28(20-22-12-6-3-7-13-22)21-23-14-8-4-9-15-23/h3-17,25H,2,18-21H2,1H3
InChIKeyDAOWMXODQXZMSM-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.56
Rot. Bonds9

About ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate

ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate (PubChem CID 56927078) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate
PubChem CID56927078
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Nameethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)(C1CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-2-30-26(29)27(25-18-19-25,24-16-10-5-11-17-24)28(20-22-12-6-3-7-13-22)21-23-14-8-4-9-15-23/h3-17,25H,2,18-21H2,1H3
InChIKeyDAOWMXODQXZMSM-UHFFFAOYSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 114989601
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ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate
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ethyl (2S)-2-amino-2-phenylpropanoate
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diethyl 2-iodo-2-phenylpropanedioate
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diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
ethyl 2-[benzyl-(2-cyclobutylacetyl)amino]acetate
CID 103707142
ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
ethyl 4-[benzyl(cyclopropyl)amino]-4-oxobutanoate
CID 60725115
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CID 102464629
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate?
The IUPAC name of ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate (CID 56927078) is ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate is CCOC(=O)C(c1ccccc1)(C1CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate?
The InChIKey is DAOWMXODQXZMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-2-30-26(29)27(25-18-19-25,24-16-10-5-11-17-24)28(20-22-12-6-3-7-13-22)21-23-14-8-4-9-15-23/h3-17,25H,2,18-21H2,1H3.
What are the key properties of ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate?
ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate has a molecular weight of 399.53 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate is sourced from PubChem (CID 56927078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).