ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate

C16H21NO5 — CID 16730295

IUPACethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1COCCC1=O
InChIInChI=1S/C16H21NO5/c1-3-22-16(19)15(13-10-21-9-8-14(13)18)17-11-4-6-12(20-2)7-5-11/h4-7,13,15,17H,3,8-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyVDHDJWMNQOFGMW-ZFWWWQNUSA-N
MW307.35 g/mol
LogP1.64
Rot. Bonds6

About ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate

ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate (PubChem CID 16730295) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate
PubChem CID16730295
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1COCCC1=O
InChIInChI=1S/C16H21NO5/c1-3-22-16(19)15(13-10-21-9-8-14(13)18)17-11-4-6-12(20-2)7-5-11/h4-7,13,15,17H,3,8-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyVDHDJWMNQOFGMW-ZFWWWQNUSA-N
XLogP1.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetate
CID 54889486
ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate
CID 107133000
ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate
CID 54890681
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
CID 62387239
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate?
The IUPAC name of ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate (CID 16730295) is ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1COCCC1=O.
What is the InChIKey of ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate?
The InChIKey is VDHDJWMNQOFGMW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-22-16(19)15(13-10-21-9-8-14(13)18)17-11-4-6-12(20-2)7-5-11/h4-7,13,15,17H,3,8-10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate?
ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate has a molecular weight of 307.35 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate is sourced from PubChem (CID 16730295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).