tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride

C18H35ClN2O7S — CID 159106983

IUPACtert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CC(O)C1.CC1CN(C(=O)OC(C)(C)C)C1.CS(=O)(=O)Cl
InChIInChI=1S/C9H17NO2.C8H15NO3.CH3ClO2S/c1-7-5-10(6-7)8(11)12-9(2,3)4;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5(2,3)4/h7H,5-6H2,1-4H3;6,10H,4-5H2,1-3H3;1H3
InChIKeyKDZWLEWTKPXPEO-UHFFFAOYSA-N
MW459.01 g/mol
LogP2.66
Rot. Bonds

About tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride

tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride (PubChem CID 159106983) has the molecular formula C18H35ClN2O7S and a molecular weight of 459.01 g/mol. Its IUPAC name is tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride
PubChem CID159106983
Molecular FormulaC18H35ClN2O7S
Molecular Weight459.01 g/mol
Exact Mass458.19
IUPAC Nametert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CC(O)C1.CC1CN(C(=O)OC(C)(C)C)C1.CS(=O)(=O)Cl
InChIInChI=1S/C9H17NO2.C8H15NO3.CH3ClO2S/c1-7-5-10(6-7)8(11)12-9(2,3)4;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5(2,3)4/h7H,5-6H2,1-4H3;6,10H,4-5H2,1-3H3;1H3
InChIKeyKDZWLEWTKPXPEO-UHFFFAOYSA-N
XLogP2.66
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride?
The IUPAC name of tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride (CID 159106983) is tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride?
The canonical SMILES for tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride is CC(C)(C)OC(=O)N1CC(O)C1.CC1CN(C(=O)OC(C)(C)C)C1.CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride?
The InChIKey is KDZWLEWTKPXPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C8H15NO3.CH3ClO2S/c1-7-5-10(6-7)8(11)12-9(2,3)4;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5(2,3)4/h7H,5-6H2,1-4H3;6,10H,4-5H2,1-3H3;1H3.
What are the key properties of tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride?
tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride has a molecular weight of 459.01 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;methanesulfonyl chloride is sourced from PubChem (CID 159106983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).