tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate

C23H29NO2 — CID 68685656

IUPACtert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate
SMILESCC[C@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO2/c1-5-17-16-24(21(17)22(25)26-23(2,3)4)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20-21H,5,16H2,1-4H3/t17-,21-/m0/s1
InChIKeyKPSFRNMOOCKJKR-UWJYYQICSA-N
MW351.49 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate

tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate (PubChem CID 68685656) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate
PubChem CID68685656
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Nametert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate
SMILESCC[C@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO2/c1-5-17-16-24(21(17)22(25)26-23(2,3)4)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20-21H,5,16H2,1-4H3/t17-,21-/m0/s1
InChIKeyKPSFRNMOOCKJKR-UWJYYQICSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate
CID 102147389
methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124
tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 178079649
tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
CID 178079687
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
tert-butyl 1-benzhydryl-4-benzoyl-2,3-dihydropyrrole-2-carboxylate
CID 12965937
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
tert-butyl 3-(1-phenylpropylamino)azetidine-1-carboxylate
CID 63303236
tert-butyl (2S,3S,4R)-3-ethyl-4-hydroxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
CID 138709546
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate (CID 68685656) is tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate is CC[C@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate?
The InChIKey is KPSFRNMOOCKJKR-UWJYYQICSA-N. The full InChI is InChI=1S/C23H29NO2/c1-5-17-16-24(21(17)22(25)26-23(2,3)4)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20-21H,5,16H2,1-4H3/t17-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate?
tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate is sourced from PubChem (CID 68685656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).