ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate

C20H29NO4 — CID 102320362

IUPACethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1C[C@@H](C(C)C)CCC1=O
InChIInChI=1S/C20H29NO4/c1-5-25-20(23)19(21-15-7-9-16(24-4)10-8-15)17-12-14(13(2)3)6-11-18(17)22/h7-10,13-14,17,19,21H,5-6,11-12H2,1-4H3/t14-,17-,19-/m0/s1
InChIKeySJXALPZTRHKHHB-FNHZYXHNSA-N
MW347.46 g/mol
LogP3.68
Rot. Bonds7

About ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate

ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate (PubChem CID 102320362) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate
PubChem CID102320362
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1C[C@@H](C(C)C)CCC1=O
InChIInChI=1S/C20H29NO4/c1-5-25-20(23)19(21-15-7-9-16(24-4)10-8-15)17-12-14(13(2)3)6-11-18(17)22/h7-10,13-14,17,19,21H,5-6,11-12H2,1-4H3/t14-,17-,19-/m0/s1
InChIKeySJXALPZTRHKHHB-FNHZYXHNSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate
CID 16730295
ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate
CID 107133000
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
CID 102320364
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate?
The IUPAC name of ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate (CID 102320362) is ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate.
What is the SMILES notation for ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate?
The canonical SMILES for ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1C[C@@H](C(C)C)CCC1=O.
What is the InChIKey of ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate?
The InChIKey is SJXALPZTRHKHHB-FNHZYXHNSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-25-20(23)19(21-15-7-9-16(24-4)10-8-15)17-12-14(13(2)3)6-11-18(17)22/h7-10,13-14,17,19,21H,5-6,11-12H2,1-4H3/t14-,17-,19-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate?
ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate has a molecular weight of 347.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-methoxyanilino)-2-[(1R,5S)-2-oxo-5-propan-2-ylcyclohexyl]acetate is sourced from PubChem (CID 102320362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).