tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane

C13H27NO3 — CID 143783019

IUPACtert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane
SMILESCC.CC(C)(C)OC(=O)[C@@H](NC=O)C(C)(C)C
InChIInChI=1S/C11H21NO3.C2H6/c1-10(2,3)8(12-7-13)9(14)15-11(4,5)6;1-2/h7-8H,1-6H3,(H,12,13);1-2H3/t8-;/m1./s1
InChIKeyPZDWWGRXXMMZLI-DDWIOCJRSA-N
MW245.36 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane

tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane (PubChem CID 143783019) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane.

Molecular Properties

Compound Nametert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane
PubChem CID143783019
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nametert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane
SMILESCC.CC(C)(C)OC(=O)[C@@H](NC=O)C(C)(C)C
InChIInChI=1S/C11H21NO3.C2H6/c1-10(2,3)8(12-7-13)9(14)15-11(4,5)6;1-2/h7-8H,1-6H3,(H,12,13);1-2H3/t8-;/m1./s1
InChIKeyPZDWWGRXXMMZLI-DDWIOCJRSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-formamido-3,3-dimethylbutanoate
CID 89249938
tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate
CID 139188459
tert-butyl 2-formamido-4-methylpent-4-enoate
CID 10353162
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
tert-butyl 3-formamido-4-hydroxybutanoate
CID 163370404
tert-butyl 2-bromo-3,3-dimethylbutanoate
CID 22003546
tert-butyl 2,2-bis(dimethylamino)acetate
CID 20512349
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
ditert-butyl methyl methanetricarboxylate
CID 45278404
2-formamido-N,3,3-trimethyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)butanamide
CID 89282907
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane?
The IUPAC name of tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane (CID 143783019) is tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane.
What is the SMILES notation for tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane?
The canonical SMILES for tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane is CC.CC(C)(C)OC(=O)[C@@H](NC=O)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane?
The InChIKey is PZDWWGRXXMMZLI-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H21NO3.C2H6/c1-10(2,3)8(12-7-13)9(14)15-11(4,5)6;1-2/h7-8H,1-6H3,(H,12,13);1-2H3/t8-;/m1./s1.
What are the key properties of tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane?
tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane has a molecular weight of 245.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane is sourced from PubChem (CID 143783019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).