ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate

C18H27F3N2O5 — CID 146065661

IUPACethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C18H27F3N2O5/c1-5-12(6-2)28-14-9-11(16(25)27-7-3)8-13(15(14)22-10(4)24)23-17(26)18(19,20)21/h9,12-15H,5-8H2,1-4H3,(H,22,24)(H,23,26)/t13-,14+,15+/m0/s1
InChIKeyXYZGZQACYMLIPQ-RRFJBIMHSA-N
MW408.42 g/mol
LogP2.01
Rot. Bonds8

About ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate (PubChem CID 146065661) has the molecular formula C18H27F3N2O5 and a molecular weight of 408.42 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
PubChem CID146065661
Molecular FormulaC18H27F3N2O5
Molecular Weight408.42 g/mol
Exact Mass408.19
IUPAC Nameethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C18H27F3N2O5/c1-5-12(6-2)28-14-9-11(16(25)27-7-3)8-13(15(14)22-10(4)24)23-17(26)18(19,20)21/h9,12-15H,5-8H2,1-4H3,(H,22,24)(H,23,26)/t13-,14+,15+/m0/s1
InChIKeyXYZGZQACYMLIPQ-RRFJBIMHSA-N
XLogP2.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate (CID 146065661) is ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)C(F)(F)F)C1.
What is the InChIKey of ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate?
The InChIKey is XYZGZQACYMLIPQ-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H27F3N2O5/c1-5-12(6-2)28-14-9-11(16(25)27-7-3)8-13(15(14)22-10(4)24)23-17(26)18(19,20)21/h9,12-15H,5-8H2,1-4H3,(H,22,24)(H,23,26)/t13-,14+,15+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate has a molecular weight of 408.42 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 146065661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).