cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate

C27H31N3O4 — CID 140932171

IUPACcis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](CC)C1c1ccc(-c2cn(C(Cc3ccccc3)C(=O)OC)nn2)cc1
InChIInChI=1S/C27H31N3O4/c1-4-19-16-22(26(31)34-5-2)25(19)21-13-11-20(12-14-21)23-17-30(29-28-23)24(27(32)33-3)15-18-9-7-6-8-10-18/h6-14,17,19,22,24-25H,4-5,15-16H2,1-3H3/t19-,22-,24?,25?/m0/s1
InChIKeyRGPYABKTNZWOLA-BYTWGRQSSA-N
MW461.56 g/mol
LogP4.59
Rot. Bonds9

About cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate

cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate (PubChem CID 140932171) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate
PubChem CID140932171
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namecis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](CC)C1c1ccc(-c2cn(C(Cc3ccccc3)C(=O)OC)nn2)cc1
InChIInChI=1S/C27H31N3O4/c1-4-19-16-22(26(31)34-5-2)25(19)21-13-11-20(12-14-21)23-17-30(29-28-23)24(27(32)33-3)15-18-9-7-6-8-10-18/h6-14,17,19,22,24-25H,4-5,15-16H2,1-3H3/t19-,22-,24?,25?/m0/s1
InChIKeyRGPYABKTNZWOLA-BYTWGRQSSA-N
XLogP4.59
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate (CID 140932171) is cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate is CCOC(=O)[C@H]1C[C@H](CC)C1c1ccc(-c2cn(C(Cc3ccccc3)C(=O)OC)nn2)cc1.
What is the InChIKey of cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate?
The InChIKey is RGPYABKTNZWOLA-BYTWGRQSSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-19-16-22(26(31)34-5-2)25(19)21-13-11-20(12-14-21)23-17-30(29-28-23)24(27(32)33-3)15-18-9-7-6-8-10-18/h6-14,17,19,22,24-25H,4-5,15-16H2,1-3H3/t19-,22-,24?,25?/m0/s1.
What are the key properties of cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate?
cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 140932171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).