ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate

C15H21NO3S — CID 107133000

IUPACethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)C1CCSC1
InChIInChI=1S/C15H21NO3S/c1-3-19-15(17)14(11-8-9-20-10-11)16-12-4-6-13(18-2)7-5-12/h4-7,11,14,16H,3,8-10H2,1-2H3
InChIKeyFEMZBKZCCXQYFD-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate

ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate (PubChem CID 107133000) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate
PubChem CID107133000
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)C1CCSC1
InChIInChI=1S/C15H21NO3S/c1-3-19-15(17)14(11-8-9-20-10-11)16-12-4-6-13(18-2)7-5-12/h4-7,11,14,16H,3,8-10H2,1-2H3
InChIKeyFEMZBKZCCXQYFD-UHFFFAOYSA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid
CID 107132999
ethyl 2-(2-methoxyanilino)-2-(thiolan-3-yl)acetate
CID 107133035
methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate
CID 107133028
ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate
CID 102320362
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
CID 102320364
ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate
CID 16730295
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 2-[2-(dimethylamino)ethylamino]-2-(thiolan-3-yl)acetate
CID 107133046
methyl 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetate
CID 54889486
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
CID 62387239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate?
The IUPAC name of ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate (CID 107133000) is ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate is CCOC(=O)C(Nc1ccc(OC)cc1)C1CCSC1.
What is the InChIKey of ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate?
The InChIKey is FEMZBKZCCXQYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-19-15(17)14(11-8-9-20-10-11)16-12-4-6-13(18-2)7-5-12/h4-7,11,14,16H,3,8-10H2,1-2H3.
What are the key properties of ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate?
ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate has a molecular weight of 295.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate is sourced from PubChem (CID 107133000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).