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

C20H30N2O3 — CID 162353689

IUPACtert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(Cc3ccc(CO)cc3)CC2)C1
InChIInChI=1S/C20H30N2O3/c1-19(2,3)25-18(24)22-14-20(15-22)8-10-21(11-9-20)12-16-4-6-17(13-23)7-5-16/h4-7,23H,8-15H2,1-3H3
InChIKeyNOJUSCVIOHWAMQ-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.01
Rot. Bonds3

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

tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 162353689) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID162353689
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(Cc3ccc(CO)cc3)CC2)C1
InChIInChI=1S/C20H30N2O3/c1-19(2,3)25-18(24)22-14-20(15-22)8-10-21(11-9-20)12-16-4-6-17(13-23)7-5-16/h4-7,23H,8-15H2,1-3H3
InChIKeyNOJUSCVIOHWAMQ-UHFFFAOYSA-N
XLogP3.01
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745913
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
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 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 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 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169095105
tert-butyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745676
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 162353689) is tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(Cc3ccc(CO)cc3)CC2)C1.
What is the InChIKey of tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is NOJUSCVIOHWAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-19(2,3)25-18(24)22-14-20(15-22)8-10-21(11-9-20)12-16-4-6-17(13-23)7-5-16/h4-7,23H,8-15H2,1-3H3.
What are the key properties of tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 162353689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).