tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate

C12H19ClN2O5S — CID 168711018

IUPACtert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CC(S(=O)(=O)Cl)CC2=O)C1
InChIInChI=1S/C12H19ClN2O5S/c1-12(2,3)20-11(17)14-5-8(6-14)15-7-9(4-10(15)16)21(13,18)19/h8-9H,4-7H2,1-3H3
InChIKeyMFUMDGKXVQKMDZ-UHFFFAOYSA-N
MW338.81 g/mol
LogP0.78
Rot. Bonds2

About tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate

tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate (PubChem CID 168711018) has the molecular formula C12H19ClN2O5S and a molecular weight of 338.81 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
PubChem CID168711018
Molecular FormulaC12H19ClN2O5S
Molecular Weight338.81 g/mol
Exact Mass338.07
IUPAC Nametert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CC(S(=O)(=O)Cl)CC2=O)C1
InChIInChI=1S/C12H19ClN2O5S/c1-12(2,3)20-11(17)14-5-8(6-14)15-7-9(4-10(15)16)21(13,18)19/h8-9H,4-7H2,1-3H3
InChIKeyMFUMDGKXVQKMDZ-UHFFFAOYSA-N
XLogP0.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168675053
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
CID 168683864
tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 168713024
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168655818
tert-butyl 3-[2-oxo-4-(prop-2-enoylamino)pyrrolidin-1-yl]azetidine-1-carboxylate
CID 146077378
1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690127
tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168506489
tert-butyl 3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168680158
tert-butyl 3-(4-amino-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168698716
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
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-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate (CID 168711018) is tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CC(S(=O)(=O)Cl)CC2=O)C1.
What is the InChIKey of tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate?
The InChIKey is MFUMDGKXVQKMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O5S/c1-12(2,3)20-11(17)14-5-8(6-14)15-7-9(4-10(15)16)21(13,18)19/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate has a molecular weight of 338.81 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 168711018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).