tert-butyl 2-cyano-2-formamido-3-phenylpropanoate

C15H18N2O3 — CID 15322935

IUPACtert-butyl 2-cyano-2-formamido-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(C#N)(Cc1ccccc1)NC=O
InChIInChI=1S/C15H18N2O3/c1-14(2,3)20-13(19)15(10-16,17-11-18)9-12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3,(H,17,18)
InChIKeyCKIRTXBFUFUERV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.58
Rot. Bonds5

About tert-butyl 2-cyano-2-formamido-3-phenylpropanoate

tert-butyl 2-cyano-2-formamido-3-phenylpropanoate (PubChem CID 15322935) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-formamido-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-formamido-3-phenylpropanoate
PubChem CID15322935
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nametert-butyl 2-cyano-2-formamido-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(C#N)(Cc1ccccc1)NC=O
InChIInChI=1S/C15H18N2O3/c1-14(2,3)20-13(19)15(10-16,17-11-18)9-12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3,(H,17,18)
InChIKeyCKIRTXBFUFUERV-UHFFFAOYSA-N
XLogP1.58
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate
CID 138968793
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
CID 68787554
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
(2R)-2-formamido-2-methyl-3-phenylpropanamide
CID 149178833
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-formamido-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-cyano-2-formamido-3-phenylpropanoate (CID 15322935) is tert-butyl 2-cyano-2-formamido-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-cyano-2-formamido-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-cyano-2-formamido-3-phenylpropanoate is CC(C)(C)OC(=O)C(C#N)(Cc1ccccc1)NC=O.
What is the InChIKey of tert-butyl 2-cyano-2-formamido-3-phenylpropanoate?
The InChIKey is CKIRTXBFUFUERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-14(2,3)20-13(19)15(10-16,17-11-18)9-12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 2-cyano-2-formamido-3-phenylpropanoate?
tert-butyl 2-cyano-2-formamido-3-phenylpropanoate has a molecular weight of 274.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-formamido-3-phenylpropanoate is sourced from PubChem (CID 15322935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).