ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate

C14H22O4 — CID 160838383

IUPACethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC=O)[C@@H]1CCO[C@@H](C2CC2)C1
InChIInChI=1S/C14H22O4/c1-2-17-14(16)12(5-7-15)11-6-8-18-13(9-11)10-3-4-10/h7,10-13H,2-6,8-9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyVZEXSFMTTMQTBN-JHJVBQTASA-N
MW254.33 g/mol
LogP1.96
Rot. Bonds6

About ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate

ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate (PubChem CID 160838383) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate
PubChem CID160838383
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC=O)[C@@H]1CCO[C@@H](C2CC2)C1
InChIInChI=1S/C14H22O4/c1-2-17-14(16)12(5-7-15)11-6-8-18-13(9-11)10-3-4-10/h7,10-13H,2-6,8-9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyVZEXSFMTTMQTBN-JHJVBQTASA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-4-oxo-2-[[(2S)-oxolan-2-yl]methyl]butanoate
CID 135077669
ethyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-2-formamidoacetate
CID 118156831
ethyl 2-(2-cyclopropyl-6-methyloxan-4-yl)-2-formamidoacetate
CID 123412216
2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid
CID 87594094
(2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
CID 126547232
ethyl 2-amino-3-hydroxy-3-(oxan-4-yl)propanoate
CID 66206954
ethyl (2S)-2-amino-3,3-dicyclopropylpropanoate
CID 166888475
ethyl 2-formamido-2-(oxan-4-yl)acetate
CID 86612132
1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate
CID 158711138
ethyl 2-hydroxy-4-oxobutanoate
CID 78382664
ethyl (2S)-2-amino-4-oxobutanoate
CID 174339605
ethyl 2-cyclopropyl-3-sulfanylpropanoate
CID 19767893

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate (CID 160838383) is ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate is CCOC(=O)[C@H](CC=O)[C@@H]1CCO[C@@H](C2CC2)C1.
What is the InChIKey of ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate?
The InChIKey is VZEXSFMTTMQTBN-JHJVBQTASA-N. The full InChI is InChI=1S/C14H22O4/c1-2-17-14(16)12(5-7-15)11-6-8-18-13(9-11)10-3-4-10/h7,10-13H,2-6,8-9H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate?
ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate has a molecular weight of 254.33 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate is sourced from PubChem (CID 160838383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).