tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate

C21H31N3O4S — CID 162489821

IUPACtert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCCCN1S(=O)(=O)c1ccccncccc1
InChIInChI=1S/C21H31N3O4S/c1-18-17-23(20(25)28-21(2,3)4)15-9-10-16-24(18)29(26,27)19-11-5-7-13-22-14-8-6-12-19/h5-8,11-14,18H,9-10,15-17H2,1-4H3/b7-5+,8-6+,11-5-,12-6+,13-7+,14-8-,19-11+,19-12+,22-13-,22-14-/t18-/m1/s1
InChIKeyXHNFPRSRKTZJSC-CNNBRZOGSA-N
MW421.56 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate

tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate (PubChem CID 162489821) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
PubChem CID162489821
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Nametert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCCCN1S(=O)(=O)c1ccccncccc1
InChIInChI=1S/C21H31N3O4S/c1-18-17-23(20(25)28-21(2,3)4)15-9-10-16-24(18)29(26,27)19-11-5-7-13-22-14-8-6-12-19/h5-8,11-14,18H,9-10,15-17H2,1-4H3/b7-5+,8-6+,11-5-,12-6+,13-7+,14-8-,19-11+,19-12+,22-13-,22-14-/t18-/m1/s1
InChIKeyXHNFPRSRKTZJSC-CNNBRZOGSA-N
XLogP3.62
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 59684351
tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate
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tert-butyl (3R)-4-(6,7-dihydroisoquinolin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
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tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 86329240
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
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tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
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tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate (CID 162489821) is tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCCCN1S(=O)(=O)c1ccccncccc1.
What is the InChIKey of tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate?
The InChIKey is XHNFPRSRKTZJSC-CNNBRZOGSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-18-17-23(20(25)28-21(2,3)4)15-9-10-16-24(18)29(26,27)19-11-5-7-13-22-14-8-6-12-19/h5-8,11-14,18H,9-10,15-17H2,1-4H3/b7-5+,8-6+,11-5-,12-6+,13-7+,14-8-,19-11+,19-12+,22-13-,22-14-/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate?
tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate is sourced from PubChem (CID 162489821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).