trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate

C21H24O2 — CID 11771260

IUPACtrans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
SMILESCC[C@H](C)COC(=O)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H24O2/c1-3-15(2)14-23-21(22)20-18(16-10-6-4-7-11-16)19(20)17-12-8-5-9-13-17/h4-13,15,18-20H,3,14H2,1-2H3/t15-,18-,19-/m0/s1
InChIKeyVWIAPOXFVNYCAF-SNRMKQJTSA-N
MW308.42 g/mol
LogP4.77
Rot. Bonds6

About trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate

trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate (PubChem CID 11771260) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
PubChem CID11771260
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Nametrans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
SMILESCC[C@H](C)COC(=O)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H24O2/c1-3-15(2)14-23-21(22)20-18(16-10-6-4-7-11-16)19(20)17-12-8-5-9-13-17/h4-13,15,18-20H,3,14H2,1-2H3/t15-,18-,19-/m0/s1
InChIKeyVWIAPOXFVNYCAF-SNRMKQJTSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate
CID 11177407
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
CID 156598358
2-methylbutyl 2-phenylbutanoate
CID 129279414
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 69044895
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907

Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate (CID 11771260) is trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate is CC[C@H](C)COC(=O)C1[C@@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate?
The InChIKey is VWIAPOXFVNYCAF-SNRMKQJTSA-N. The full InChI is InChI=1S/C21H24O2/c1-3-15(2)14-23-21(22)20-18(16-10-6-4-7-11-16)19(20)17-12-8-5-9-13-17/h4-13,15,18-20H,3,14H2,1-2H3/t15-,18-,19-/m0/s1.
What are the key properties of trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate?
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate is sourced from PubChem (CID 11771260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).