cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate

C24H29NO8 — CID 10983385

IUPACcis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@](C#N)(C(=O)OCC)[C@H]1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H29NO8/c1-5-31-20(27)23(15-25)12-13-24(21(28)32-6-2,22(29)33-7-3)19(23)14-18(26)16-8-10-17(30-4)11-9-16/h8-11,19H,5-7,12-14H2,1-4H3/t19-,23-/m1/s1
InChIKeyATHWJSVWENXMIU-AUSIDOKSSA-N
MW459.50 g/mol
LogP2.86
Rot. Bonds10

About cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate

cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate (PubChem CID 10983385) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Namecis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate
PubChem CID10983385
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Namecis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@](C#N)(C(=O)OCC)[C@H]1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H29NO8/c1-5-31-20(27)23(15-25)12-13-24(21(28)32-6-2,22(29)33-7-3)19(23)14-18(26)16-8-10-17(30-4)11-9-16/h8-11,19H,5-7,12-14H2,1-4H3/t19-,23-/m1/s1
InChIKeyATHWJSVWENXMIU-AUSIDOKSSA-N
XLogP2.86
TPSA128.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate?
The IUPAC name of cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate (CID 10983385) is cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate is CCOC(=O)C1(C(=O)OCC)CC[C@](C#N)(C(=O)OCC)[C@H]1CC(=O)c1ccc(OC)cc1.
What is the InChIKey of cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate?
The InChIKey is ATHWJSVWENXMIU-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H29NO8/c1-5-31-20(27)23(15-25)12-13-24(21(28)32-6-2,22(29)33-7-3)19(23)14-18(26)16-8-10-17(30-4)11-9-16/h8-11,19H,5-7,12-14H2,1-4H3/t19-,23-/m1/s1.
What are the key properties of cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate?
cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate has a molecular weight of 459.50 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 10983385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).