ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate

C16H25NO4 — CID 71047981

IUPACethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)C=C1
InChIInChI=1S/C16H25NO4/c1-5-13(6-2)21-15-10-12(16(19)20-7-3)8-9-14(15)17-11(4)18/h8-10,13-15H,5-7H2,1-4H3,(H,17,18)/t14-,15-/m1/s1
InChIKeyUBCUPMBNPNXKPA-HUUCEWRRSA-N
MW295.38 g/mol
LogP2.12
Rot. Bonds7

About ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate

ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 71047981) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate
PubChem CID71047981
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)C=C1
InChIInChI=1S/C16H25NO4/c1-5-13(6-2)21-15-10-12(16(19)20-7-3)8-9-14(15)17-11(4)18/h8-10,13-15H,5-7H2,1-4H3,(H,17,18)/t14-,15-/m1/s1
InChIKeyUBCUPMBNPNXKPA-HUUCEWRRSA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate (CID 71047981) is ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)C=C1.
What is the InChIKey of ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is UBCUPMBNPNXKPA-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-13(6-2)21-15-10-12(16(19)20-7-3)8-9-14(15)17-11(4)18/h8-10,13-15H,5-7H2,1-4H3,(H,17,18)/t14-,15-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate?
ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-acetamido-3-pentan-3-yloxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 71047981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).