tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C20H30N2O4S — CID 162745913

IUPACtert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)C1
InChIInChI=1S/C20H30N2O4S/c1-19(2,3)26-18(23)22-14-20(15-22)9-11-21(12-10-20)13-16-5-7-17(8-6-16)27(4,24)25/h5-8H,9-15H2,1-4H3
InChIKeyYBNIMZNZCVAGPN-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 162745913) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID162745913
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nametert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)C1
InChIInChI=1S/C20H30N2O4S/c1-19(2,3)26-18(23)22-14-20(15-22)9-11-21(12-10-20)13-16-5-7-17(8-6-16)27(4,24)25/h5-8H,9-15H2,1-4H3
InChIKeyYBNIMZNZCVAGPN-UHFFFAOYSA-N
XLogP2.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353689
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 159441699
tert-butyl 7-(4-chloro-2-methylsulfonylphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 169105284
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69264341
tert-butyl 9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 169095108
tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156856759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 162745913) is tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)C1.
What is the InChIKey of tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is YBNIMZNZCVAGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-19(2,3)26-18(23)22-14-20(15-22)9-11-21(12-10-20)13-16-5-7-17(8-6-16)27(4,24)25/h5-8H,9-15H2,1-4H3.
What are the key properties of tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 162745913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).