tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

C14H22ClN3O5S — CID 169145544

IUPACtert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)c(COS(C)(=O)=O)nn2CC1
InChIInChI=1S/C14H22ClN3O5S/c1-14(2,3)23-13(19)17-6-5-11-12(15)10(9-22-24(4,20)21)16-18(11)8-7-17/h5-9H2,1-4H3
InChIKeyAGNCXPFVDPQMLW-UHFFFAOYSA-N
MW379.87 g/mol
LogP1.81
Rot. Bonds3

About tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (PubChem CID 169145544) has the molecular formula C14H22ClN3O5S and a molecular weight of 379.87 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
PubChem CID169145544
Molecular FormulaC14H22ClN3O5S
Molecular Weight379.87 g/mol
Exact Mass379.10
IUPAC Nametert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)c(COS(C)(=O)=O)nn2CC1
InChIInChI=1S/C14H22ClN3O5S/c1-14(2,3)23-13(19)17-6-5-11-12(15)10(9-22-24(4,20)21)16-18(11)8-7-17/h5-9H2,1-4H3
InChIKeyAGNCXPFVDPQMLW-UHFFFAOYSA-N
XLogP1.81
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170523934
tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate
CID 90694466
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052
7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid
CID 118394519
tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate
CID 166152566
tert-butyl 4-chlorosulfonylpiperazine-1-carboxylate
CID 22914649
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 58533472
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl (3Z)-3-(2-methylsulfonyloxyethylidene)piperidine-1-carboxylate
CID 87770357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (CID 169145544) is tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Cl)c(COS(C)(=O)=O)nn2CC1.
What is the InChIKey of tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The InChIKey is AGNCXPFVDPQMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O5S/c1-14(2,3)23-13(19)17-6-5-11-12(15)10(9-22-24(4,20)21)16-18(11)8-7-17/h5-9H2,1-4H3.
What are the key properties of tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate has a molecular weight of 379.87 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is sourced from PubChem (CID 169145544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).