ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H20ClN3O4 — CID 154721805

IUPACethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@](NC(=O)OC(C)(C)C)(c1ccc(Cl)cc1)C(C#N)C#N
InChIInChI=1S/C18H20ClN3O4/c1-5-25-15(23)18(13(10-20)11-21,12-6-8-14(19)9-7-12)22-16(24)26-17(2,3)4/h6-9,13H,5H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyHTMTWOCLCWZLEA-GOSISDBHSA-N
MW377.83 g/mol
LogP3.29
Rot. Bonds5

About ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 154721805) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID154721805
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Nameethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@](NC(=O)OC(C)(C)C)(c1ccc(Cl)cc1)C(C#N)C#N
InChIInChI=1S/C18H20ClN3O4/c1-5-25-15(23)18(13(10-20)11-21,12-6-8-14(19)9-7-12)22-16(24)26-17(2,3)4/h6-9,13H,5H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyHTMTWOCLCWZLEA-GOSISDBHSA-N
XLogP3.29
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-2-(4-chlorophenyl)propanoic acid
CID 64146070
Ethyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-phenylacetate
CID 12188126
2-tert-Butoxycarbonylamino-2-phenyl-pent-4-enoic acid methyl ester
CID 21357700
(R)-t-butoxycarbonylamino-(4-chloro-phenyl)-acetic Acid Methyl Ester
CID 56930596
Methyl 2-((tert-butoxycarbonyl)amino)-2-(4-chlorophenyl)acetate
CID 67065142
(S)-2-((tert-butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid
CID 167311450
Ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 122473173
tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate
CID 140875582
Tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176639315
ethyl (2S)-2-(4-chlorophenyl)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate
CID 12188128
ethyl (2S)-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-phenylacetate
CID 16107637
Tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 102072137

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 154721805) is ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@@](NC(=O)OC(C)(C)C)(c1ccc(Cl)cc1)C(C#N)C#N.
What is the InChIKey of ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HTMTWOCLCWZLEA-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-5-25-15(23)18(13(10-20)11-21,12-6-8-14(19)9-7-12)22-16(24)26-17(2,3)4/h6-9,13H,5H2,1-4H3,(H,22,24)/t18-/m1/s1.
What are the key properties of ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 377.83 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 154721805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).