ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate

C16H24N4O5 — CID 100939440

IUPACethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O[C@H](CC)CC=O)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C16H24N4O5/c1-4-12(6-7-21)25-14-9-11(16(23)24-5-2)8-13(19-20-17)15(14)18-10(3)22/h7,9,12-15H,4-6,8H2,1-3H3,(H,18,22)/t12-,13+,14-,15-/m1/s1
InChIKeyAVJKTHAQPHIMKG-LXTVHRRPSA-N
MW352.39 g/mol
LogP1.82
Rot. Bonds9

About ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate (PubChem CID 100939440) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate
PubChem CID100939440
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nameethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O[C@H](CC)CC=O)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C16H24N4O5/c1-4-12(6-7-21)25-14-9-11(16(23)24-5-2)8-13(19-20-17)15(14)18-10(3)22/h7,9,12-15H,4-6,8H2,1-3H3,(H,18,22)/t12-,13+,14-,15-/m1/s1
InChIKeyAVJKTHAQPHIMKG-LXTVHRRPSA-N
XLogP1.82
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate (CID 100939440) is ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](O[C@H](CC)CC=O)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1.
What is the InChIKey of ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate?
The InChIKey is AVJKTHAQPHIMKG-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-4-12(6-7-21)25-14-9-11(16(23)24-5-2)8-13(19-20-17)15(14)18-10(3)22/h7,9,12-15H,4-6,8H2,1-3H3,(H,18,22)/t12-,13+,14-,15-/m1/s1.
What are the key properties of ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate is sourced from PubChem (CID 100939440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).