tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate

C16H29N3O5S — CID 110281045

IUPACtert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)C2CCCN2S(C)(=O)=O)CC1
InChIInChI=1S/C16H29N3O5S/c1-16(2,3)24-15(21)18-9-6-8-17(11-12-18)14(20)13-7-5-10-19(13)25(4,22)23/h13H,5-12H2,1-4H3
InChIKeyWZRRWRIRIVIQDT-UHFFFAOYSA-N
MW375.49 g/mol
LogP0.88
Rot. Bonds2

About tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110281045) has the molecular formula C16H29N3O5S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110281045
Molecular FormulaC16H29N3O5S
Molecular Weight375.49 g/mol
Exact Mass375.18
IUPAC Nametert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)C2CCCN2S(C)(=O)=O)CC1
InChIInChI=1S/C16H29N3O5S/c1-16(2,3)24-15(21)18-9-6-8-17(11-12-18)14(20)13-7-5-10-19(13)25(4,22)23/h13H,5-12H2,1-4H3
InChIKeyWZRRWRIRIVIQDT-UHFFFAOYSA-N
XLogP0.88
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 91945389
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
CID 143680712
2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521379
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125
tert-butyl 4-(methylsulfonimidoyl)-1,4-diazepane-1-carboxylate
CID 138987603
(4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 107406180
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
[(2S)-1-methylsulfonylpyrrolidin-2-yl]-(2,2,6,6-tetramethyl-1,4,2,6-oxazadisilinan-4-yl)methanone
CID 139202492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate (CID 110281045) is tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)C2CCCN2S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is WZRRWRIRIVIQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O5S/c1-16(2,3)24-15(21)18-9-6-8-17(11-12-18)14(20)13-7-5-10-19(13)25(4,22)23/h13H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110281045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).