trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C22H25NO3 — CID 8019831

IUPACtrans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-16-14-20(16)22(25)26-15-21(24)23-13-12-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-20H,12-15H2,1H3,(H,23,24)/t16-,20-/m1/s1
InChIKeyKHDSTIIKFPNRBR-OXQOHEQNSA-N
MW351.45 g/mol
LogP3.52
Rot. Bonds8

About trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8019831) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8019831
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametrans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-16-14-20(16)22(25)26-15-21(24)23-13-12-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-20H,12-15H2,1H3,(H,23,24)/t16-,20-/m1/s1
InChIKeyKHDSTIIKFPNRBR-OXQOHEQNSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-[2-(benzylamino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2093395
trans-[2-(benzylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2093394
cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230441
cis-[2-(2-benzoylhydrazinyl)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7776861
cis-[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230512
cis-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230605
cis-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230604
trans-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019903
cis-[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020412
3-amino-N-(3,3-diphenylpropyl)propanamide
CID 61260173
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7501846
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8546573

Frequently Asked Questions

What is the IUPAC name of trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 8019831) is trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]1C(=O)OCC(=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is KHDSTIIKFPNRBR-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H25NO3/c1-16-14-20(16)22(25)26-15-21(24)23-13-12-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-20H,12-15H2,1H3,(H,23,24)/t16-,20-/m1/s1.
What are the key properties of trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8019831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).