ethyl 3-[(2R)-butan-2-yl]oxybenzoate

C13H18O3 — CID 139830028

IUPACethyl 3-[(2R)-butan-2-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(O[C@H](C)CC)c1
InChIInChI=1S/C13H18O3/c1-4-10(3)16-12-8-6-7-11(9-12)13(14)15-5-2/h6-10H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyHCNIVPMPCNYRFF-SNVBAGLBSA-N
MW222.28 g/mol
LogP3.04
Rot. Bonds5

About ethyl 3-[(2R)-butan-2-yl]oxybenzoate

ethyl 3-[(2R)-butan-2-yl]oxybenzoate (PubChem CID 139830028) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 3-[(2R)-butan-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 3-[(2R)-butan-2-yl]oxybenzoate
PubChem CID139830028
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 3-[(2R)-butan-2-yl]oxybenzoate
SMILESCCOC(=O)c1cccc(O[C@H](C)CC)c1
InChIInChI=1S/C13H18O3/c1-4-10(3)16-12-8-6-7-11(9-12)13(14)15-5-2/h6-10H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyHCNIVPMPCNYRFF-SNVBAGLBSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yloxybenzenecarbothioamide
CID 43209213
diethyl benzene-1,3-dicarboxylate
CID 12491
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
CID 66714636
CID 66714636
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
CID 7100431
3-butan-2-yloxybenzenecarboximidamide
CID 42656931
ethyl 3-[(3-butan-2-yloxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 43913387
3-butan-2-yloxy-N-[3-[(3-butan-2-yloxybenzoyl)amino]propyl]benzamide
CID 17150561
ethyl 3-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate
CID 8890433
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
3-butan-2-yloxy-N-(3-methylphenyl)benzamide
CID 17149681
ethyl 3-acetylbenzoate
CID 11298463

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R)-butan-2-yl]oxybenzoate?
The IUPAC name of ethyl 3-[(2R)-butan-2-yl]oxybenzoate (CID 139830028) is ethyl 3-[(2R)-butan-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 3-[(2R)-butan-2-yl]oxybenzoate?
The canonical SMILES for ethyl 3-[(2R)-butan-2-yl]oxybenzoate is CCOC(=O)c1cccc(O[C@H](C)CC)c1.
What is the InChIKey of ethyl 3-[(2R)-butan-2-yl]oxybenzoate?
The InChIKey is HCNIVPMPCNYRFF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-10(3)16-12-8-6-7-11(9-12)13(14)15-5-2/h6-10H,4-5H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl 3-[(2R)-butan-2-yl]oxybenzoate?
ethyl 3-[(2R)-butan-2-yl]oxybenzoate has a molecular weight of 222.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R)-butan-2-yl]oxybenzoate is sourced from PubChem (CID 139830028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).