tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate

C14H26N2O5S — CID 100729600

IUPACtert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate
SMILESC[C@H](C(=O)NC1CN(C(=O)OC(C)(C)C)C1)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C14H26N2O5S/c1-9(10(2)22(6,19)20)12(17)15-11-7-16(8-11)13(18)21-14(3,4)5/h9-11H,7-8H2,1-6H3,(H,15,17)/t9-,10-/m0/s1
InChIKeyCCEWGNIJAYAFGM-UWVGGRQHSA-N
MW334.44 g/mol
LogP0.79
Rot. Bonds4

About tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate (PubChem CID 100729600) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate
PubChem CID100729600
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Nametert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate
SMILESC[C@H](C(=O)NC1CN(C(=O)OC(C)(C)C)C1)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C14H26N2O5S/c1-9(10(2)22(6,19)20)12(17)15-11-7-16(8-11)13(18)21-14(3,4)5/h9-11H,7-8H2,1-6H3,(H,15,17)/t9-,10-/m0/s1
InChIKeyCCEWGNIJAYAFGM-UWVGGRQHSA-N
XLogP0.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(4-amino-2-hydroxybutanoyl)amino]azetidine-1-carboxylate
CID 18699828
tert-butyl 3-[(4-propan-2-ylcyclohexyl)amino]azetidine-1-carboxylate
CID 107241780
tert-butyl N-[1-(2-methylpropanoyl)azetidin-3-yl]carbamate
CID 146600918
tert-butyl 3-[(3-propan-2-ylcyclobutyl)amino]azetidine-1-carboxylate
CID 103578453
tert-butyl 3-(heptan-4-ylamino)azetidine-1-carboxylate
CID 107241913
tert-butyl 3-(morpholine-4-carbonylamino)azetidine-1-carboxylate
CID 171991186
tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate
CID 121209947
tert-butyl 3-(hexan-2-ylamino)azetidine-1-carboxylate
CID 63303190
tert-butyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]azetidine-1-carboxylate
CID 103788152
tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate
CID 126817162
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate (CID 100729600) is tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate is C[C@H](C(=O)NC1CN(C(=O)OC(C)(C)C)C1)[C@H](C)S(C)(=O)=O.
What is the InChIKey of tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate?
The InChIKey is CCEWGNIJAYAFGM-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-9(10(2)22(6,19)20)12(17)15-11-7-16(8-11)13(18)21-14(3,4)5/h9-11H,7-8H2,1-6H3,(H,15,17)/t9-,10-/m0/s1.
What are the key properties of tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 100729600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).