(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate

C8H13O4- — CID 71347352

IUPAC(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate
SMILESCOC(=O)[C@H](C(=O)[O-])C(C)(C)C
InChIInChI=1S/C8H14O4/c1-8(2,3)5(6(9)10)7(11)12-4/h5H,1-4H3,(H,9,10)/p-1/t5-/m0/s1
InChIKeyXBWHOMGWRUJNPO-YFKPBYRVSA-M
MW173.19 g/mol
LogP-0.43
Rot. Bonds2

About (2S)-2-methoxycarbonyl-3,3-dimethylbutanoate

(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate (PubChem CID 71347352) has the molecular formula C8H13O4- and a molecular weight of 173.19 g/mol. Its IUPAC name is (2S)-2-methoxycarbonyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate
PubChem CID71347352
Molecular FormulaC8H13O4-
Molecular Weight173.19 g/mol
Exact Mass173.08
IUPAC Name(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate
SMILESCOC(=O)[C@H](C(=O)[O-])C(C)(C)C
InChIInChI=1S/C8H14O4/c1-8(2,3)5(6(9)10)7(11)12-4/h5H,1-4H3,(H,9,10)/p-1/t5-/m0/s1
InChIKeyXBWHOMGWRUJNPO-YFKPBYRVSA-M
XLogP-0.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
CID 15759046
aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate
CID 173033967
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61265011
(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate
CID 27282404
copper(1+);2,3-dihydroxy-4-methoxy-4-oxobutanoate
CID 175450123
ethane;methyl 3,3-dimethyl-2-(methylamino)butanoate
CID 144704332
tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate
CID 3359469
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878
methyl (2S)-2-formamido-3,3-dimethylbutanoate
CID 89249938
dimethyl (2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxy]butanedioate
CID 14143488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxycarbonyl-3,3-dimethylbutanoate?
The IUPAC name of (2S)-2-methoxycarbonyl-3,3-dimethylbutanoate (CID 71347352) is (2S)-2-methoxycarbonyl-3,3-dimethylbutanoate.
What is the SMILES notation for (2S)-2-methoxycarbonyl-3,3-dimethylbutanoate?
The canonical SMILES for (2S)-2-methoxycarbonyl-3,3-dimethylbutanoate is COC(=O)[C@H](C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2S)-2-methoxycarbonyl-3,3-dimethylbutanoate?
The InChIKey is XBWHOMGWRUJNPO-YFKPBYRVSA-M. The full InChI is InChI=1S/C8H14O4/c1-8(2,3)5(6(9)10)7(11)12-4/h5H,1-4H3,(H,9,10)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-methoxycarbonyl-3,3-dimethylbutanoate?
(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate has a molecular weight of 173.19 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxycarbonyl-3,3-dimethylbutanoate is sourced from PubChem (CID 71347352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).