ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate

C16H20FNO3S2 — CID 102555402

IUPACethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)C1CSCCS1)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO3S2/c1-2-21-15(19)9-13(11-3-5-12(17)6-4-11)18-16(20)14-10-22-7-8-23-14/h3-6,13-14H,2,7-10H2,1H3,(H,18,20)
InChIKeyJSRHJZDMRDJWML-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.78
Rot. Bonds6

About ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate

ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate (PubChem CID 102555402) has the molecular formula C16H20FNO3S2 and a molecular weight of 357.47 g/mol. Its IUPAC name is ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate
PubChem CID102555402
Molecular FormulaC16H20FNO3S2
Molecular Weight357.47 g/mol
Exact Mass357.09
IUPAC Nameethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)C1CSCCS1)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO3S2/c1-2-21-15(19)9-13(11-3-5-12(17)6-4-11)18-16(20)14-10-22-7-8-23-14/h3-6,13-14H,2,7-10H2,1H3,(H,18,20)
InChIKeyJSRHJZDMRDJWML-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 119755345
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide
CID 87004751
ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate
CID 119307170
ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate
CID 119755362
ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 124514185
ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride
CID 119755361
ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
CID 119755341
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 120626395
(2R)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-1,4-dithiane-2-carboxamide
CID 99775105

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate (CID 102555402) is ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate is CCOC(=O)CC(NC(=O)C1CSCCS1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate?
The InChIKey is JSRHJZDMRDJWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S2/c1-2-21-15(19)9-13(11-3-5-12(17)6-4-11)18-16(20)14-10-22-7-8-23-14/h3-6,13-14H,2,7-10H2,1H3,(H,18,20).
What are the key properties of ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate?
ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate has a molecular weight of 357.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 102555402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).