trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate

C27H25NO5 — CID 86739006

IUPACtrans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C#CC(=O)OCC1CC1
InChIInChI=1S/C27H25NO5/c1-27(2)22(13-14-24(29)31-17-18-11-12-18)25(27)26(30)33-23(16-28)19-7-6-10-21(15-19)32-20-8-4-3-5-9-20/h3-10,15,18,22-23,25H,11-12,17H2,1-2H3/t22-,23+,25-/m0/s1
InChIKeyZFYCRJDIMJMPOP-ARNLJNQMSA-N
MW443.50 g/mol
LogP4.82
Rot. Bonds7

About trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 86739006) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID86739006
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Nametrans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C#CC(=O)OCC1CC1
InChIInChI=1S/C27H25NO5/c1-27(2)22(13-14-24(29)31-17-18-11-12-18)25(27)26(30)33-23(16-28)19-7-6-10-21(15-19)32-20-8-4-3-5-9-20/h3-10,15,18,22-23,25H,11-12,17H2,1-2H3/t22-,23+,25-/m0/s1
InChIKeyZFYCRJDIMJMPOP-ARNLJNQMSA-N
XLogP4.82
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89060339
cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 118041385
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140550025
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901015
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901016
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
cis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 87601636

Frequently Asked Questions

What is the IUPAC name of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 86739006) is trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C#CC(=O)OCC1CC1.
What is the InChIKey of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ZFYCRJDIMJMPOP-ARNLJNQMSA-N. The full InChI is InChI=1S/C27H25NO5/c1-27(2)22(13-14-24(29)31-17-18-11-12-18)25(27)26(30)33-23(16-28)19-7-6-10-21(15-19)32-20-8-4-3-5-9-20/h3-10,15,18,22-23,25H,11-12,17H2,1-2H3/t22-,23+,25-/m0/s1.
What are the key properties of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(cyclopropylmethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 86739006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).