tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate

C21H29NO3 — CID 102590075

IUPACtert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate
SMILESCCCCCC(=O)CC[C@@](C#N)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H29NO3/c1-5-6-8-13-18(23)14-15-21(16-22,17-11-9-7-10-12-17)19(24)25-20(2,3)4/h7,9-12H,5-6,8,13-15H2,1-4H3/t21-/m0/s1
InChIKeyUJSQVJZMWAQZRA-NRFANRHFSA-N
MW343.47 g/mol
LogP4.72
Rot. Bonds9

About tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate

tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate (PubChem CID 102590075) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate
PubChem CID102590075
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Nametert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate
SMILESCCCCCC(=O)CC[C@@](C#N)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H29NO3/c1-5-6-8-13-18(23)14-15-21(16-22,17-11-9-7-10-12-17)19(24)25-20(2,3)4/h7,9-12H,5-6,8,13-15H2,1-4H3/t21-/m0/s1
InChIKeyUJSQVJZMWAQZRA-NRFANRHFSA-N
XLogP4.72
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate 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 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
2,2-diphenyltridecan-7-one
CID 91284823
tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate
CID 102451170
tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 102590084
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
2-acetyl-2-phenylpentanenitrile
CID 66432570
(2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile
CID 25185804
bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate
CID 175055596
3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
CID 154308727
1,1'-biphenyl;heptadecan-9-one
CID 19613965
trityl hexadecanoate
CID 142645574
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate?
The IUPAC name of tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate (CID 102590075) is tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate.
What is the SMILES notation for tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate?
The canonical SMILES for tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate is CCCCCC(=O)CC[C@@](C#N)(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate?
The InChIKey is UJSQVJZMWAQZRA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29NO3/c1-5-6-8-13-18(23)14-15-21(16-22,17-11-9-7-10-12-17)19(24)25-20(2,3)4/h7,9-12H,5-6,8,13-15H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate?
tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate has a molecular weight of 343.47 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate is sourced from PubChem (CID 102590075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).