benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate

C17H26N2O3S — CID 156785659

IUPACbenzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate
SMILESC[C@@H](N[S@@](=O)C(C)(C)C)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H26N2O3S/c1-13(18-23(21)17(2,3)4)15-10-19(11-15)16(20)22-12-14-8-6-5-7-9-14/h5-9,13,15,18H,10-12H2,1-4H3/t13-,23+/m1/s1
InChIKeyRFKQNQMFMKDJBT-ZLOXQWCVSA-N
MW338.47 g/mol
LogP2.70
Rot. Bonds5

About benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate

benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate (PubChem CID 156785659) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate
PubChem CID156785659
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Namebenzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate
SMILESC[C@@H](N[S@@](=O)C(C)(C)C)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H26N2O3S/c1-13(18-23(21)17(2,3)4)15-10-19(11-15)16(20)22-12-14-8-6-5-7-9-14/h5-9,13,15,18H,10-12H2,1-4H3/t13-,23+/m1/s1
InChIKeyRFKQNQMFMKDJBT-ZLOXQWCVSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 167732486
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate
CID 57463511
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate (CID 156785659) is benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate is C[C@@H](N[S@@](=O)C(C)(C)C)C1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate?
The InChIKey is RFKQNQMFMKDJBT-ZLOXQWCVSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13(18-23(21)17(2,3)4)15-10-19(11-15)16(20)22-12-14-8-6-5-7-9-14/h5-9,13,15,18H,10-12H2,1-4H3/t13-,23+/m1/s1.
What are the key properties of benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate?
benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 156785659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).